Experimental and Theoretical Study of SbPO4 under Compression

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.9b02268.[EN] SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked by weak SbO electrostatic interactions. In fact, Sb has 4-fold coordination with O similarly to what occurs with the P-O coordination, despite the large difference in ionic radii and electronegativity between both elements. Here we report a joint experimental and theoretical study of the structural and vibrational properties of SbPO4 at high pressure. We show that SbPO4 is not only one of the most compressible phosphates but also one of the most compressible compounds of the ABO(4) family. Moreover, it has a considerable anisotropic compression behavior, with the largest compression occurring along a direction close to the a axis and governed by the compression of the LEP and the weak interlayer Sb-O bonds. The strong compression along the a axis leads to a subtle modification of the monoclinic crystal structure above 3 GPa, leading from a 2D to a 3D material. Moreover, the onset of a reversible pressure-induced phase transition is observed above 9 GPa, which is completed above 20 GPa. We propose that the high-pressure phase is a triclinic distortion of the original monoclinic phase. The understanding of the compression mechanism of SbPO4 can aid to improve the ion intercalation and catalytic properties of this layered compound.The authors acknowledge financial support from the Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq - 159754/2018-6, 307199/2018-5, 422250/20163, 201050/2012-9), FAPESP (2013/07793-6), Spanish Ministerio de Economia y Competitividad (MINECO) under projects MALTA Consolider Ingenio 2010 network (MAT2015-71070-REDC and RED2018-102612-T), MAT2016-75586-C4-1/2/3-P, PGC2018-097520-A-I00, FIS2017-83295-P, and PGC2018-094417-B-I00 from Generalitat Valenciana under project PROMETEO/2018/123, and the European Comission under project COMEX. D.S.-P., JA.S., and A.O.d.l.R. acknowledge "Ramim y Cajal" Fellowships for financial support (RyC-2014-15643, RYC-2015-17482, and RyC-2016-20301, respectively). E.L.d. S., A.M., A.B., and P.R-.H. acknowledge computing time provided by Red Espanola de SupercomputaciOn (RES) and MALTA-Cluster.Pereira, ALDJ.; Santamaria-Pérez, D.; Vilaplana Cerda, RI.; Errandonea, D.; Popescu, C.; Da Silva, EL.; Sans-Tresserras, JÁ.... (2020). Experimental and Theoretical Study of SbPO4 under Compression. Inorganic Chemistry. 59(1):287-307. https://doi.org/10.1021/acs.inorgchem.9b02268S287307591Falcão Filho, E. L., Bosco, C. A. C., Maciel, G. S., de Araújo, C. B., Acioli, L. H., Nalin, M., & Messaddeq, Y. (2003). Ultrafast nonlinearity of antimony polyphosphate glasses. Applied Physics Letters, 83(7), 1292-1294. doi:10.1063/1.1601679Nalin, M., Poulain, M., Poulain, M., Ribeiro, S. J. ., & Messaddeq, Y. (2001). Antimony oxide based glasses. Journal of Non-Crystalline Solids, 284(1-3), 110-116. doi:10.1016/s0022-3093(01)00388-xNalin, M., Messaddeq, Y., Ribeiro, S. J. L., Poulain, M., Briois, V., Brunklaus, G., … Eckert, H. (2004). Structural organization and thermal properties of the Sb2O3–SbPO4glass system. J. Mater. Chem., 14(23), 3398-3405. doi:10.1039/b406075jMontesso, M., Manzani, D., Donoso, J. P., Magon, C. J., Silva, I. D. A., Chiesa, M., … Nalin, M. (2018). Synthesis and structural characterization of a new SbPO4-GeO2 glass system. Journal of Non-Crystalline Solids, 500, 133-140. doi:10.1016/j.jnoncrysol.2018.07.005Wang, Y., li, L., & Li, G. (2012). One-step synthesis of SbPO4 hollow spheres by a self-sacrificed template method. RSC Advances, 2(33), 12999. doi:10.1039/c2ra21434bChen, S., Di, Y., Li, T., Li, F., & Cao, W. (2018). Impacts of ionic liquid capping on the morphology and photocatalytic performance of SbPO4 crystals. CrystEngComm, 20(30), 4305-4312. doi:10.1039/c8ce00790jSaadaoui, H., Boukhari, A., Flandrois, S., & Aride, J. (1994). Intercalation of Hydrazine and Amines in Antimony Phosphate. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 244(1), 173-178. doi:10.1080/10587259408050100Biswal, J. B., Garje, S. S., & Revaprasadu, N. (2014). A convenient synthesis of antimony sulfide and antimony phosphate nanorods using single source dithiolatoantimony(III) dialkyldithiophosphate precursors. Polyhedron, 80, 216-222. doi:10.1016/j.poly.2014.04.017Ou, M., Ling, Y., Ma, L., Liu, Z., Luo, D., & Xu, L. (2018). Synthesis and Li-storage property of flower-like SbPO4 microspheres. Materials Letters, 224, 100-104. doi:10.1016/j.matlet.2018.04.059Jones, P. G., Sheldrick, G. M., & Schwarzmann, E. (1980). Antimony(III) arsenic(V) oxide. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 36(8), 1923-1925. doi:10.1107/s0567740880007492Kinberger, B., Danielsen, J., Haaland, A., Jerslev, B., Schäffer, C. E., Sunde, E., & Sørensen, N. A. (1970). The Crystal Structure of SbPO4. Acta Chemica Scandinavica, 24, 320-328. doi:10.3891/acta.chem.scand.24-0320Achary, S. N., Errandonea, D., Muñoz, A., Rodríguez-Hernández, P., Manjón, F. J., Krishna, P. S. R., … Tyagi, A. K. (2013). Experimental and theoretical investigations on the polymorphism and metastability of BiPO4. Dalton Transactions, 42(42), 14999. doi:10.1039/c3dt51823jAlonzo, G., Bertazzi, N., Galli, P., Marci, G., Massucci, M. A., Palmisano, L., … Saiano, F. (1998). In search of layered antimony(III) materials: synthesis and characterization of oxo-antimony(III) catecholate and further studies on antimony(III) phosphate. Materials Research Bulletin, 33(8), 1233-1240. doi:10.1016/s0025-5408(98)00095-6Alonzo, G., Bertazzi, N., Galli, P., Massucci, M. A., Patrono, P., & Saiano, F. (1998). On the synthesis and characterization of layered antimony(III) phosphate and its interaction with moist ammonia and amines. Materials Research Bulletin, 33(8), 1221-1231. doi:10.1016/s0025-5408(98)00094-4Brockner, W., & Hoyer, L. P. (2002). Synthesis and vibrational spectrum of antimony phosphate, SbPO4. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 58(9), 1911-1914. doi:10.1016/s1386-1425(01)00639-4Sudarsan, V., Muthe, K. ., Vyas, J. ., & Kulshreshtha, S. . (2002). PO43− tetrahedra in SbPO4 and SbOPO4: a 31P NMR and XPS study. Journal of Alloys and Compounds, 336(1-2), 119-123. doi:10.1016/s0925-8388(01)01888-6Errandonea, D., Gomis, O., Santamaría-Perez, D., García-Domene, B., Muñoz, A., Rodríguez-Hernández, P., … Popescu, C. (2015). Exploring the high-pressure behavior of the three known polymorphs of BiPO4: Discovery of a new polymorph. Journal of Applied Physics, 117(10), 105902. doi:10.1063/1.4914407Lacomba-Perales, R., Errandonea, D., Meng, Y., & Bettinelli, M. (2010). High-pressure stability and compressibility ofAPO4(A=La, Nd, Eu, Gd, Er, and Y) orthophosphates: An x-ray diffraction study using synchrotron radiation. Physical Review B, 81(6). doi:10.1103/physrevb.81.064113Errandonea, D., Gomis, O., Rodríguez-Hernández, P., Muñoz, A., Ruiz-Fuertes, J., Gupta, M., … Bettinelli, M. (2018). High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4. Journal of Physics: Condensed Matter, 30(6), 065401. doi:10.1088/1361-648x/aaa20dLópez-Solano, J., Rodríguez-Hernández, P., Muñoz, A., Gomis, O., Santamaría-Perez, D., Errandonea, D., … Raptis, C. (2010). Theoretical and experimental study of the structural stability ofTbPO4at high pressures. Physical Review B, 81(14). doi:10.1103/physrevb.81.144126Musselman, M. A., Wilkinson, T. M., Haberl, B., & Packard, C. E. (2018). In situ Raman spectroscopy of pressure‐induced phase transformations in polycrystalline Tb PO 4 , Dy PO 4 , and Gd x Dy (1− x ) PO 4. Journal of the American Ceramic Society, 101(6), 2562-2570. doi:10.1111/jace.15374Muñoz, A., & Rodríguez-Hernández, P. (2018). High-Pressure Elastic, Vibrational and Structural Study of Monazite-Type GdPO4 from Ab Initio Simulations. Crystals, 8(5), 209. doi:10.3390/cryst8050209Ghosh, P. S., Ali, K., & Arya, A. (2018). A computational study of high pressure polymorphic transformations in monazite-type LaPO4. Physical Chemistry Chemical Physics, 20(11), 7621-7634. doi:10.1039/c7cp05587kGomis, O., Lavina, B., Rodríguez-Hernández, P., Muñoz, A., Errandonea, R., Errandonea, D., & Bettinelli, M. (2017). High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4and TmPO4. Journal of Physics: Condensed Matter, 29(9), 095401. doi:10.1088/1361-648x/aa516aRuiz-Fuertes, J., Hirsch, A., Friedrich, A., Winkler, B., Bayarjargal, L., Morgenroth, W., … Milman, V. (2016). High-pressure phase of LaPO4 studied by x-ray diffraction and second harmonic generation. Physical Review B, 94(13). doi:10.1103/physrevb.94.134109Stavrou, E., Tatsi, A., Raptis, C., Efthimiopoulos, I., Syassen, K., Muñoz, A., … Hanfland, M. (2012). Effects of pressure on the structure and lattice dynamics of TmPO4: Experiments and calculations. Physical Review B, 85(2). doi:10.1103/physrevb.85.024117Errandonea, D., & Garg, A. B. (2018). Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates. Progress in Materials Science, 97, 123-169. doi:10.1016/j.pmatsci.2018.04.004Bandiello, E., Errandonea, D., Pellicer-Porres, J., Garg, A. B., Rodriguez-Hernandez, P., Muñoz, A., … Popescu, C. (2018). Effect of High Pressure on the Crystal Structure and Vibrational Properties of Olivine-Type LiNiPO4. Inorganic Chemistry, 57(16), 10265-10276. doi:10.1021/acs.inorgchem.8b01495Achary, S. N., Bevara, S., & Tyagi, A. K. (2017). Recent progress on synthesis and structural aspects of rare-earth phosphates. Coordination Chemistry Reviews, 340, 266-297. doi:10.1016/j.ccr.2017.03.006Bykov, M., Bykova, E., Hanfland, M., Liermann, H.-P., Kremer, R. K., Glaum, R., … van Smaalen, S. (2016). High-Pressure Phase Transformations in TiPO4: A Route to Pentacoordinated Phosphorus. Angewandte Chemie International Edition, 55(48), 15053-15057. doi:10.1002/anie.201608530López-Moreno, S., & Errandonea, D. (2012). Ab initioprediction of pressure-induced structural phase transitions of CrVO4-type orthophosphates. Physical Review B, 86(10). doi:10.1103/physrevb.86.104112Errandonea, D., & Manjón, F. J. (2008). Pressure effects on the structural and electronic properties of ABX4 scintillating crystals. Progress in Materials Science, 53(4), 711-773. doi:10.1016/j.pmatsci.2008.02.001Merrill, L., & Bassett, W. A. (1974). Miniature diamond anvil pressure cell for single crystal x‐ray diffraction studies. Review of Scientific Instruments, 45(2), 290-294. doi:10.1063/1.1686607Fauth, F., Peral, I., Popescu, C., & Knapp, M. (2013). The new Material Science Powder Diffraction beamline at ALBA Synchrotron. Powder Diffraction, 28(S2), S360-S370. doi:10.1017/s0885715613000900Mao, H. K., Xu, J., & Bell, P. M. (1986). Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions. Journal of Geophysical Research, 91(B5), 4673. doi:10.1029/jb091ib05p04673Dewaele, A., Loubeyre, P., & Mezouar, M. (2004). Equations of state of six metals above94GPa. Physical Review B, 70(9). doi:10.1103/physrevb.70.094112Prescher, C., & Prakapenka, V. B. (2015). DIOPTAS: a program for reduction of two-dimensional X-ray diffraction data and data exploration. High Pressure Research, 35(3), 223-230. doi:10.1080/08957959.2015.1059835Rodríguez-Carvajal, J. (1993). Recent advances in magnetic structure determination by neutron powder diffraction. Physica B: Condensed Matter, 192(1-2), 55-69. doi:10.1016/0921-4526(93)90108-iErrandonea, D., Muñoz, A., & Gonzalez-Platas, J. (2014). Comment on «High-pressure x-ray diffraction study of YBO3/Eu3+, GdBO3, and EuBO3: Pressure-induced amorphization in GdBO3» [J. Appl. Phys. 115, 043507 (2014)]. Journal of Applied Physics, 115(21), 216101. doi:10.1063/1.4881057Hohenberg, P., & Kohn, W. (1964). Inhomogeneous Electron Gas. Physical Review, 136(3B), B864-B871. doi:10.1103/physrev.136.b864Kresse, G., & Hafner, J. (1993). Ab initiomolecular dynamics for liquid metals. Physical Review B, 47(1), 558-561. doi:10.1103/physrevb.47.558Blöchl, P. E. (1994). Projector augmented-wave method. Physical Review B, 50(24), 17953-17979. doi:10.1103/physrevb.50.17953Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., … Burke, K. (2008). Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Physical Review Letters, 100(13). doi:10.1103/physrevlett.100.136406Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13(12), 5188-5192. doi:10.1103/physrevb.13.5188Parlinski, K. Computer Code PHONON; http://wolf.ifj.edu.pl/phonon.Nielsen, O. H., & Martin, R. M. (1985). Quantum-mechanical theory of stress and force. Physical Review B, 32(6), 3780-3791. doi:10.1103/physrevb.32.3780Le Page, Y., & Saxe, P. (2002). Symmetry-general least-squares extraction of elastic data for strained materials fromab initiocalculations of stress. Physical Review B, 65(10). doi:10.1103/physrevb.65.104104Otero-de-la-Roza, A., Johnson, E. R., & Luaña, V. (2014). Critic2: A program for real-space analysis of quantum chemical interactions in solids. Computer Physics Communications, 185(3), 1007-1018. doi:10.1016/j.cpc.2013.10.026Dewhurst, K.; Sharma, S.; Nordström, L.; Cricchio, F.; Grånäs, O.; Gross, H.; Ambrosch-Draxl, C.; Persson, C.; Bultmark, F.; Brouder, C., The Elk FP-LAPW code; http://elk.sourceforge.net/ (accessed Oct 31, 2019).Manjón, F. J., Vilaplana, R., Gomis, O., Pérez-González, E., Santamaría-Pérez, D., Marín-Borrás, V., … Muñoz-Sanjosé, V. (2013). High-pressure studies of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3. physica status solidi (b), 250(4), 669-676. doi:10.1002/pssb.201200672Pereira, A. L. J., Errandonea, D., Beltrán, A., Gracia, L., Gomis, O., Sans, J. A., … Popescu, C. (2013). Structural study of α-Bi2O3under pressure. Journal of Physics: Condensed Matter, 25(47), 475402. doi:10.1088/0953-8984/25/47/475402Pereira, A. L. J., Gomis, O., Sans, J. A., Pellicer-Porres, J., Manjón, F. J., Beltran, A., … Muñoz, A. (2014). Pressure effects on the vibrational properties ofα-Bi2O3: an experimental and theoretical study. Journal of Physics: Condensed Matter, 26(22), 225401. doi:10.1088/0953-8984/26/22/225401Pereira, A. L. J., Sans, J. A., Vilaplana, R., Gomis, O., Manjón, F. J., Rodríguez-Hernández, P., … Beltrán, A. (2014). Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study. The Journal of Physical Chemistry C, 118(40), 23189-23201. doi:10.1021/jp507826jIbáñez, J., Sans, J. A., Popescu, C., López-Vidrier, J., Elvira-Betanzos, J. J., Cuenca-Gotor, V. P., … Muñoz, A. (2016). Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure. The Journal of Physical Chemistry C, 120(19), 10547-10558. doi:10.1021/acs.jpcc.6b01276Kroumova, E., Aroyo, M. I., Perez-Mato, J. M., Kirov, A., Capillas, C., Ivantchev, S., & Wondratschek, H. (2003). Bilbao Crystallographic Server : Useful Databases and Tools for Phase-Transition Studies. Phase Transitions, 76(1-2), 155-170. doi:10.1080/0141159031000076110Canepa, P., Hanson, R. M., Ugliengo, P., & Alfredsson, M. (2010). J-ICE: a newJmolinterface for handling and visualizing crystallographic and electronic properties. Journal of Applied Crystallography, 44(1), 225-229. doi:10.1107/s0021889810049411Sans, J. A., Manjón, F. J., Pereira, A. L. J., Vilaplana, R., Gomis, O., Segura, A., … Ruleova, P. (2016). Structural, vibrational, and electrical study of compressed BiTeBr. Physical Review B, 93(2). doi:10.1103/physrevb.93.024110Pereira, A. L. J., Santamaría-Pérez, D., Ruiz-Fuertes, J., Manjón, F. J., Cuenca-Gotor, V. P., Vilaplana, R., … Sans, J. A. (2018). Experimental and Theoretical Study of Bi2O2Se Under Compression. The Journal of Physical Chemistry C, 122(16), 8853-8867. doi:10.1021/acs.jpcc.8b02194Bai, Y., Srikanth, N., Chua, C. K., & Zhou, K. (2017). Density Functional Theory Study of Mn+1AXn Phases: A Review. Critical Reviews in Solid State and Materials Sciences, 44(1), 56-107. doi:10.1080/10408436.2017.1370577An ab initio study on compressibility of Al-containing MAX-phase carbides. (2013). Journal of Applied Physics, 114(17), 173709. doi:10.1063/1.4829282Bai, Y., Qi, X., He, X., Sun, D., Kong, F., Zheng, Y., … Duff, A. I. (2018). Phase stability and weak metallic bonding within ternary‐layered borides CrAlB, Cr 2 AlB 2 , Cr 3 AlB 4 , and Cr 4 AlB 6. Journal of the American Ceramic Society, 102(6), 3715-3727. doi:10.1111/jace.16206Birch, F. (1978). Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K. Journal of Geophysical Research, 83(B3), 1257. doi:10.1029/jb083ib03p01257Pereira, A. L. J., Gomis, O., Sans, J. A., Contreras-García, J., Manjón, F. J., Rodríguez-Hernández, P., … Beltrán, A. (2016). β−Bi2O3under compression: Optical and elastic properties and electron density topology analysis. Physical Review B, 93(22). doi:10.1103/physrevb.93.224111Cuenca-Gotor, V. P., Sans, J. A., Ibáñez, J., Popescu, C., Gomis, O., Vilaplana, R., … Bergara, A. (2016). Structural, Vibrational, and Electronic Study of α-As2Te3 under Compression. The Journal of Physical Chemistry C, 120(34), 19340-19352. doi:10.1021/acs.jpcc.6b06049Korabel’nikov, D. V., & Zhuravlev, Y. N. (2018). Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations. Journal of Physics and Chemistry of Solids, 119, 114-121. doi:10.1016/j.jpcs.2018.03.037Santamaría-Pérez, D., Gracia, L., Garbarino, G., Beltrán, A., Chuliá-Jordán, R., Gomis, O., … Segura, A. (2011). High-pressure study of the behavior of mineral barite by x-ray diffraction. Physical Review B, 84(5). doi:10.1103/physrevb.84.054102Santamaria-Perez, D., Chulia-Jordan, R., Daisenberger, D., Rodriguez-Hernandez, P., & Muñoz, A. (2019). Dense Post-Barite-type Polymorph of PbSO4 Anglesite at High Pressures. Inorganic Chemistry, 58(4), 2708-2716. doi:10.1021/acs.inorgchem.8b03254Hinrichsen, B., Dinnebier, R. E., Liu, H., & Jansen, M. (2008). The high pressure crystal structures of tin sulphate: a case study for maximal information recovery from 2D powder diffraction data. Zeitschrift für Kristallographie - Crystalline Materials, 223(3), 195-203. doi:10.1524/zkri.2008.0017Knight, K. S. (2010). Analytical expressions to determine the isothermal compressibility tensor and the isobaric thermal expansion tensor for monoclinic crystals: application to determine the direction of maximum compressibility in jadeite. Physics and Chemistry of Minerals, 37(8), 529-533. doi:10.1007/s00269-009-0353-8Angel, R. J. Win_Strain; http://www.rossangel.com/text_strain.htm.Errandonea, D., Muñoz, A., Rodríguez-Hernández, P., Gomis, O., Achary, S. N., Popescu, C., … Tyagi, A. K. (2016). High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4. Inorganic Chemistry, 55(10), 4958-4969. doi:10.1021/acs.inorgchem.6b00503Bodenstein, D., Brehm, A., Jones, P. G., Schwarzmann, E., & Sheldrick, G. M. (1982). Darstellung und Kristallstruktur von Arsen(III)phosplior(V)oxid, AsPO4 / Preparation and Crystal Structure of Arsenic(III) Phosphorus(V) Oxide, AsPO4. Zeitschrift für Naturforschung B, 37(2), 136-137. doi:10.1515/znb-1982-0203Ruiz-Fuertes, J., Friedrich, A., Gomis, O., Errandonea, D., Morgenroth, W., Sans, J. A., & Santamaría-Pérez, D. (2015). High-pressure structural phase transition inMnWO4. Physical Review B, 91(10). doi:10.1103/physrevb.91.104109Garg, A. B., Errandonea, D., Rodríguez-Hernández, P., & Muñoz, A. (2016). ScVO4under non-hydrostatic compression: a new metastable polymorph. Journal of Physics: Condensed Matter, 29(5), 055401. doi:10.1088/1361-648x/29/5/055401Momma, K., & Izumi, F. (2011). VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data. Journal of Applied Crystallography, 44(6), 1272-1276. doi:10.1107/s0021889811038970Hoppe, R. (1970). The Coordination Number– an«Inorganic Chameleon». Angewandte Chemie International Edition in English, 9(1), 25-34. doi:10.1002/anie.197000251Hoppe, R. (1979). Effective coordination numbers (ECoN) and mean fictive ionic radii (MEFIR). Zeitschrift für Kristallographie - Crystalline Materials, 150(1-4), 23-52. doi:10.1524/zkri.1979.150.14.23Baur, W. H. (1974). The geometry of polyhedral distortions. Predictive relationships for the phosphate group. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 30(5), 1195-1215. doi:10.1107/s0567740874004560Guńka, P. A., & Zachara, J. (2019). Towards a quantitative bond valence description of coordination spheres – the concepts of valence entropy and valence diversity coordination numbers. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 75(1), 86-96. doi:10.1107/s2052520618017833Ruiz-Fuertes, J., Segura, A., Rodríguez, F., Errandonea, D., & Sanz-Ortiz, M. N. (2012). An

La vid silvestre en México. Actualidades y potencial

En ocho capítulos se aborda el estado del arte de la vid silvestre en MéxicoEl estudio de las especies vegetales nativas de México representa un reto que cada día más investigadores mexicanos asumen. Durante muchos años, el apoyo a la investigación pública ha sido mínimo; desde el punto de vista agronómico es insuficiente para avanzar a la velocidad que requiere nuestro país para afrontar problemas de producción y distribución de alimentos. Por esa razón, entre otras, me es grato presentar esta obra que compila parte de los trabajos de la Red de Vid Silvestre patrocinada por el Sistema Nacional de Recursos Fitogenéticos (sinarefi) dependiente de la sagarpa; trabajos apuntalados por investigadores que sin pertenecer a la red han colaborado en el estudio de las plantas del género Vitis. En este libro se muestra el potencial del país para aprovechar el recurso vid, empleado desde antes de la conquista española por nativos mexicanos que conocían sus bondades. Es necesario continuar el avance en el conocimiento de este recurso, por ello el presente libro pretende invitar a toda persona interesada en contribuir con el rescate y conservación de las vides mexicanas. Los autores y editores, así como las instituciones en donde laboramos y aquellas que patrocinan estas investigaciones, esperamos se cumpla este objetivo y que el lector, alumno, profesor, investigador, público en general, disfrute esta lectura y, sobre todo, se interese en el recurso VitisSEP, SINAREFI, UAEME

123I-MIBG cardiac uptake and smell identification in parkinsonian patients with LRRK2 mutations

Reduced uptake of 123I- metaiodobenzylguanidine (MIBG) on cardiac gammagraphy and impaired odor identification are markers of neurodegenerative diseases with Lewy bodies (LB) as a pathological hallmark, such as idiopathic Parkinson’s disease (IPD). LRRK2 patients present with a clinical syndrome indistinguishable from IPD, but LB have not been found in some cases. Patients with such mutations could behave differently than patients with IPD with respect to MIBG cardiac uptake and olfaction. We studied 14 LRRK2 patients, 14 IPD patients matched by age, gender, disease duration and severity, and 13 age and gender matched control subjects. Olfaction was analyzed through the University of Pennsylvania Smell Identification Test (UPSIT). MIBG cardiac uptake was evaluated through the H/M ratio. The late H/M was 1.44 ± 0.31 for LRRK2 patients, 1.19 ± 0.15 for PD patients, and 1.67 ± 0.16 for control subjects. LRRK2 patients presented lower but not statistically significant MIBG cardiac uptake than controls (p = 0.08) and significant higher uptake than PD patients (p = 0.04). UPSIT mean scores were 21.5 ± 7.3 for LRRK2 patients, 18.7 ± 6.2 for IPD patients and 29.7 ± 5.7 for control subjects. UPSIT score was lower in both LRRK2 and PD than in controls. In LRRK2 patients a positive correlation was found between myocardial MIBG uptake and UPSIT scores, (R = 0.801, p < 0.001). In LRRK2 patients, MIBG cardiac uptake was less impaired than in PD; a positive correlation between MIBG cardiac uptake and UPSIT scores was observed. As MIBG cardiac reduced uptake and impaired odor identification are markers of LB pathology, this findings may represent neuropathological heterogeneity among LRRK2 patients

Advanced Virgo Plus: Future Perspectives

While completing the commissioning phase to prepare the Virgo interferometer for the next joint Observation Run (O4), the Virgo collaboration is also finalizing the design of the next upgrades to the detector to be employed in the following Observation Run (O5). The major upgrade will concern decreasing the thermal noise limit, which will imply using very large test masses and increased laser beam size. But this will not be the only upgrade to be implemented in the break between the O4 and O5 observation runs to increase the Virgo detector strain sensitivity. The paper will cover the challenges linked to this upgrade and implications on the detector's reach and observational potential, reflecting the talk given at 12th Cosmic Ray International Seminar - CRIS 2022 held in September 2022 in Napoli

Search for dark matter produced in association with bottom or top quarks in √s = 13 TeV pp collisions with the ATLAS detector

A search for weakly interacting massive particle dark matter produced in association with bottom or top quarks is presented. Final states containing third-generation quarks and miss- ing transverse momentum are considered. The analysis uses 36.1 fb−1 of proton–proton collision data recorded by the ATLAS experiment at √s = 13 TeV in 2015 and 2016. No significant excess of events above the estimated backgrounds is observed. The results are in- terpreted in the framework of simplified models of spin-0 dark-matter mediators. For colour- neutral spin-0 mediators produced in association with top quarks and decaying into a pair of dark-matter particles, mediator masses below 50 GeV are excluded assuming a dark-matter candidate mass of 1 GeV and unitary couplings. For scalar and pseudoscalar mediators produced in association with bottom quarks, the search sets limits on the production cross- section of 300 times the predicted rate for mediators with masses between 10 and 50 GeV and assuming a dark-matter mass of 1 GeV and unitary coupling. Constraints on colour- charged scalar simplified models are also presented. Assuming a dark-matter particle mass of 35 GeV, mediator particles with mass below 1.1 TeV are excluded for couplings yielding a dark-matter relic density consistent with measurements

Search for continuous gravitational wave emission from the Milky Way center in O3 LIGO--Virgo data

We present a directed search for continuous gravitational wave (CW) signals emitted by spinning neutron stars located in the inner parsecs of the Galactic Center (GC). Compelling evidence for the presence of a numerous population of neutron stars has been reported in the literature, turning this region into a very interesting place to look for CWs. In this search, data from the full O3 LIGO--Virgo run in the detector frequency band $[10,2000]\rm~Hz$ have been used. No significant detection was found and 95$\%$ confidence level upper limits on the signal strain amplitude were computed, over the full search band, with the deepest limit of about $7.6\times 10^{-26}$ at $\simeq 142\rm~Hz$. These results are significantly more constraining than those reported in previous searches. We use these limits to put constraints on the fiducial neutron star ellipticity and r-mode amplitude. These limits can be also translated into constraints in the black hole mass -- boson mass plane for a hypothetical population of boson clouds around spinning black holes located in the GC.Comment: 25 pages, 5 figure

Population of Merging Compact Binaries Inferred Using Gravitational Waves through GWTC-3

We report on the population properties of compact binary mergers inferred from gravitational-wave observations of these systems during the first three LIGO-Virgo observing runs. The Gravitational-Wave Transient Catalog 3 (GWTC-3) contains signals consistent with three classes of binary mergers: binary black hole, binary neutron star, and neutron star-black hole mergers. We infer the binary neutron star merger rate to be between 10 and 1700 Gpc-3 yr-1 and the neutron star-black hole merger rate to be between 7.8 and 140 Gpc-3 yr-1, assuming a constant rate density in the comoving frame and taking the union of 90% credible intervals for methods used in this work. We infer the binary black hole merger rate, allowing for evolution with redshift, to be between 17.9 and 44 Gpc-3 yr-1 at a fiducial redshift (z=0.2). The rate of binary black hole mergers is observed to increase with redshift at a rate proportional to (1+z)κ with κ=2.9-1.8+1.7 for z≲1. Using both binary neutron star and neutron star-black hole binaries, we obtain a broad, relatively flat neutron star mass distribution extending from 1.2-0.2+0.1 to 2.0-0.3+0.3M⊙. We confidently determine that the merger rate as a function of mass sharply declines after the expected maximum neutron star mass, but cannot yet confirm or rule out the existence of a lower mass gap between neutron stars and black holes. We also find the binary black hole mass distribution has localized over- and underdensities relative to a power-law distribution, with peaks emerging at chirp masses of 8.3-0.5+0.3 and 27.9-1.8+1.9M⊙. While we continue to find that the mass distribution of a binary's more massive component strongly decreases as a function of primary mass, we observe no evidence of a strongly suppressed merger rate above approximately 60M⊙, which would indicate the presence of a upper mass gap. Observed black hole spins are small, with half of spin magnitudes below χi≈0.25. While the majority of spins are preferentially aligned with the orbital angular momentum, we infer evidence of antialigned spins among the binary population. We observe an increase in spin magnitude for systems with more unequal-mass ratio. We also observe evidence of misalignment of spins relative to the orbital angular momentum

All-sky search for long-duration gravitational-wave bursts in the third Advanced LIGO and Advanced Virgo run

After the detection of gravitational waves from compact binary coalescences, the search for transient gravitational-wave signals with less well-defined waveforms for which matched filtering is not well suited is one of the frontiers for gravitational-wave astronomy. Broadly classified into “short” ≲1  s and “long” ≳1  s duration signals, these signals are expected from a variety of astrophysical processes, including non-axisymmetric deformations in magnetars or eccentric binary black hole coalescences. In this work, we present a search for long-duration gravitational-wave transients from Advanced LIGO and Advanced Virgo’s third observing run from April 2019 to March 2020. For this search, we use minimal assumptions for the sky location, event time, waveform morphology, and duration of the source. The search covers the range of 2–500 s in duration and a frequency band of 24–2048 Hz. We find no significant triggers within this parameter space; we report sensitivity limits on the signal strength of gravitational waves characterized by the root-sum-square amplitude hrss as a function of waveform morphology. These hrss limits improve upon the results from the second observing run by an average factor of 1.8