Crystal structure of cobalt manganese monoaqua catena-[monohydrogenborate-tris(hydrogenphosphate)], (Co0.6Mn0.4)(2)(H2O) [BP3O9(OH)(4)]

BCo1.20H6Mn0.80O14P3, orthorhombic, P2(1)2(1)2(1) (no. 19), a = 7.1355(6) angstrom, b = 8.7321(8) angstrom, c = 16.405(2) angstrom, V = 1022.2 angstrom(3), Z = 4, R-gt(F) = 0.049, wR(ref)(F-2) = 0. 119, T = 295 K

Structural chemistry of borophosphates, metalloborophosphates, and related compounds

A concept for the classification of crystalline (metallo)-borophosphates in terms of structural chemistry is proposed and the compounds known to date are classified in an overview. Similarities and differences with (alumo) silicates and Liebau's classification are discussed with respect to the observation that the different borate and phosphate complexes are not interconnected arbitrarily in borophosphates. By combination and extension of existing concepts for silicates and borates a hierarchical system based on oligomeric building units has been developed. The observed connection rules are rationalized and the strong influence of the composition on dimensionality and structural motifs of the formed anions is pointed out. Likewise the effect of OH groups is taken into account by grading anions according to the degree of protonation (ratio O:OH). A general distinction is made between tetrahedral and mixed coordinated borophosphates. Metalloborophosphates are treated separately as special cases of borophosphates. Finally, anion-substituted compounds, border cases, and borate-phosphates complete the overview

(C2H10N2)[BPO4F2]-Structural relations between [BPO4F2]2- and [Si2O6]4-

Colourless crystals of (C2H10N2)[BPO4F2] were prepared from mixture of ethylendiamine, H3BO3, BF3 . C2H5NH2, H3PO4 and HCl under mild hydrothermal conditions (220 degreesC). The crystal structure was determined by single crystal methods (triclinic, P! (no. 2), a = 451.85(5) pm, b = 710.20(8) pm, c = 1210.2(2) pm, alpha = 86.08(1)degrees, beta = 88.52(2)degrees, gamma = 71.74(1)degrees, Z = 2) and contains infinite tetrahedral zweier-single-chains (1)(infinity){[BPO4F2](2-)} which are isoelectronic (48e(-)) with the polyanions (1)(infinity){[Si2O6](4-)} of the pyroxene family

Program Package for Three Dimensional Crystal Structure Animation

将计算机三维动画技术引入晶体结构研究 ,用C语言设计制作出用于绘制动态三维真彩色晶体结构图的大型计算机绘图软件包———晶体结构三维实体造型系统软件包 3DSPLOTS ,利用晶格常数、空间群、原子坐标和原子半径等参数在计算机模拟的三维空间内制作出晶体结构的动画影像 ,引入三维晶体结构动画概念 ,使晶体结构的绘图技术从静态图向动态图发展。The computer technique of three dimensional animation was first introducedinto graphics of crystal structures. A program package 3DSPLOTS has been designed for buildingthree dimensional model of crystal structures. It generates ball and stick or polyhedral diagrams,and can plot atoms as spheres in true color. Polyhedra can be of any complexity besides triangle,tetrahedra and octahedra. The files exported by 3DSPLOTS can be imported to 3D Studio ofAutodesk. Fifty animations of crystal structures such as Diamond, Graphite, Fluorite, Sphalerite,Niccolite, Chalcopyrite, Rutile, Spinel, Corundum, Albite etc, have been plotted and publishedin disk of CD R.山东大学晶体材料国家重点实验室开放基金;; 国氏博士后基

Ammonium iron(III) phosphate(V) fluoride, (NH4)(0.5)[(NH4)(0.375)K0.125]FePO4F, with ammonium partially substituted by potassium

National Natural Science Foundation of China [40472027]The title compound, ammonium potassium iron(III) phosphate fluoride, (NH4)(0.875)K0.125FePO4F, is built from zigzag chains∞{[FeO4F2](7-)}, with Fe3+ in a distorted octahedral coordination, extending along both the [011] and [0ㄒ1] directions. These chains are made up of alternating trans- [FeO4F2] and cis-[FeO4F2] octahedra via shared F-atom corners, and are linked by PO4 tetrahedra, resulting in an open-framework structure with channels along the [010] and [100] directions. There are two crystallographically independent ammonium sites: one in the [010] channels and the other, partially substituted by K+ ions, in the [100] channels. The ammonium in the [010] channels is fixed to the framework via eight hydrogen bonds (six N-H O and two N-H ···F)

Single-crystal microtubes of a novel apatite-type compound, (Na25Bi25)(PO4)(3)(F,OH), with well-faceted hexagonal cross sections

National Natural Science Foundation of China [40472027]; Natural Science and Engineering Research Council of CanadaA novel apatite-type compound, (Na2.5Bi2.5)(PO4)(3)(F,OH), NBPF, in the form of single-crystal microtubes with well-faceted, hexagonal morphologies in both exterior and interior surfaces, has been synthesized under hydrothermal conditions without addition of any template, surfactant or metal catalyst. Single crystal X-ray diffraction analysis confirms that Na+ and Bi3+ ions completely replace the Ca2+ ions in the apatite-like structure and jointly occupy three crystallographic sites with significantly different site preferences [Bi0.61Na0.39 at the 6c site, and Bi0.45Na0.55 and Bi0.23Na0.77 at the 2b sites, space group P6(3) (No. 173)]. Time-dependent experiments show that these NBPF microtubes form via a fluoride-induced, in situ chemical reaction nucleation-dissolution-recrystallization growth mechanism

(C6H14N2){Zn[ZnB2P4O15(OH)2]· (C6H13N2)Cl}_ A new templated zincoborophosphate

Colorless crystals of (C6H14N2){Zn[ZnB2P4O15(OH)(2)].(C6H13N2)Cl} (1) were prepared from mixtures of ZnCl2, B2O3, diaza-bicyclo[2.2.2] octane (DABCO), and 85% H3PO4 under mild hydrothermal conditions (170 degreesC). The crystal structure was determined by single-crystal X-ray diffraction (monoclinic, P2(1)/c (No. 14), a = 1704.3(1) pm, b = 937.03(5) pm, c = 1619.75(8) pro, beta = 96.894(3)degrees, Z = 2). The crystal structure contains tetrahedral zigzag ribbons, [ZnB2P4O15(OH)(2)](4-)}, running along [010]. Additional ZnO2NCl tetrahedra at the borders complete the ribbons by sharing common O-corners with the zincoborophosphate polymer. The nitrogen atoms of the quaternary ZnO2NCl tetrahedra belong to monoprotonated (HDABCO)(+) ions. A second (diprotonated) species, (H(2)DABCO)(2+), acts as a pure template and is fixed to adjacent zincoborophosphate ribbons along [100] via hydrogen bonds. The title compound 1 can be described as an adduct of (C6H14N2){Zn [ZnB2P4O15(OH)(2)]} with diaza-bicyclo[2.2.2]octane-hydrochloride. Thermoanalytical and X-ray powder diffraction investigations to high temperatures (740 degreesC) show the decomposition of 1 and the formation of a NH4[ZnBP2O8] polymorph as an intermediate

Templated synthesis of mesolamellar n-alkylamine borophosphates

NNSF [50332050]; Hundred Talents Program of the Chinese Academy of Sciences; Shanghai Municipal Government; [2007CB936704]A family of lamellar mesostructured n-alkylamine borophosphates, denoted C(n)A-BPO (BPO stands for inorganic borophosphate layer; n = 9-15, the number of carbon atoms in the n-alkylamine chain) has been prepared hydrothermally at 160 degrees C by using neutral n-alkylamines as templates. Those C(n)A-BPO compounds were characterized by powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), thermogravimetric measurentents, and differential thermal analysis (TG-DTA) as well as chemical analyses. Interestingly, these compounds may form a bilayer, a monolayer, or mixed state of bilayer and monolayer structures depending on the content of n-alkylamine. Linear relationships for both bilayer and monolayer compounds were observed between the interlayer distances and the numbers of carbon atoms in the n-alkylamine chain. The thickness of the inorganic layers, the arrangement of n-alkylamine in the interlayer space, and the composition of the compounds are proposed

Crystal structure of caesium gallium(III) catena-[monohydrogen-monoborate-bis(monophosphate)], CsGa[BP2O8(OH)]

BCsGaHO9P2, monoclinic, P12(1)/c1 (No. 14), a = 9.259(1) Angstrom b = 8.6462(9) Angstrom, c = 9.615(1) Angstrom,beta = 103.059(6)degrees, V = 749.8 Angstrom(3), Z = 4, R-gt(F) = 0.050, wR(ref)(F-2) = 0.104, T = 295 K

Synthesis, Crystal Structure, Vibrational Spectroscopy, and Thermal Behavior of Y[B2O3(OH)](3)

The hydroxy yttrium hexaborate, Y[B2O3(OH)](3), has been synthesized under mild hydrothermal conditions at 458 K. The crystal structure was solved and refined from single-crystal X-ray diffraction. It adopts a trigonal space group R3c (No. 161) with a = 8.3942(4), C = 20.6484(12) angstrom, V = 1260.03(12) angstrom(3), YB6H3O12, M-r = 348.79, Z = 6, D-c = 2.758 g/cm(3), F(000) = 1008, mu = 7.015 mm(-1), R = 0.0321 and wR= 0.0772. Its crystal structure is made up of six-membered rings, alternating three-connected [BO3(OH)] tetrahedra and planar [BO3] trigonal groups, which are interconnected with each other by sharing their common oxygen corners to form a three-dimensional framework structure with six-membered ring channels that are occupied by the yttrium atoms and run along the c axis. FT-IR, Raman, and TG-DTA results are also presented.National Natural Science Foundation of China [40972035