Lu5Pd4Ge8 and Lu3Pd4Ge4: Two more germanides among polar intermetallics

In this study, two novel Lu5Pd4Ge8and Lu3Pd4Ge4polar intermetallics were prepared by direct synthesis of pure constituents. Their crystal structures were determined by single crystal X-ray diffraction analysis: Lu5Pd4Ge8is monoclinic, P21/m, mP34, a = 5.7406(3), b = 13.7087(7), c = 8.3423(4) \uc5, \u3b2 = 107.8(1), Z = 2; Lu3Pd4Ge4is orthorhombic, Immm, oI22, a = 4.1368(3), b = 6.9192(5), c = 13.8229(9) \uc5, Z = 2. The Lu5Pd4Ge8analysed crystal is one more example of non-merohedral twinning among the rare earth containing germanides. Chemical bonding DFT studies were conducted for these polar intermetallics and showing a metallic-like behavior. Gathered results for Lu5Pd4Ge8and Lu3Pd4Ge4permit to described both of them as composed by [Pd\u2013Ge]\u3b4\u2013three dimensional networks bonded to positively charged lutetium species. From the structural chemical point of view, the studied compounds manifest some similarities to the Zintl phases, containing well-known covalent fragment i.e., Ge dumbbells as well as unique cis-Ge4units. A comparative analysis of molecular orbital diagrams for Ge26\u2013and cis-Ge10\u2013anions with COHP results supports the idea of the existence of complex Pd\u2013Ge polyanions hosting covalently bonded partially polarised Ge units. The palladium atoms have an anion like behaviour and being the most electronegative cause the noticeable variation of Ge species charges from site to site. Lutetium charges oscillate around +1.5 for all crystallographic positions. Obtained results explained why the classical Zintl-Klemm concept can\u2019t be applied for the studied polar intermetallics

A new glance on R2MGe6 (R = rare earth metal, M = another metal) compounds. An experimental and theoretical study of R2PdGe6germanides

The R2PdGe6series (R = rare earth metal) was structurally characterized, and the results achieved were extended for a comprehensive study on R2MGe6(M = another metal) compounds, employing symmetry-based structural rationalization and energy calculations. Directly synthesized R2PdGe6exists for almost all R-components (R = Y, La-Nd, Sm and Gd-Lu) and even if with La is probably metastable. Several single crystal X-ray analyses (R = Y, Ce, Pr, Nd, Er and Lu) indicated oS72-Ce2(Ga0.1Ge0.9)7as the correct structure. The alternative In-flux method, once optimized, produced three good quality R2PdGe6single crystals: La2PdGe6and Pr2PdGe6turned out to be mS36-La2AlGe6-type non-merohedrally twinned crystals and Yb2PdGe6is of oS72-Ce2(Ga0.1Ge0.9)7-type. The vacancy ordering phenomenon was considered as a possible cause of the symmetry reduction relations connecting the most frequently reported 2:1:6 structural models (oS18, oS72 and mS36) with the oS20-SmNiGe3aristotype. The detected twin formation is consistent with the symmetry relations, which are discussed even considering the validity of the different structural models. DFT total energy calculations were performed for R2PdGe6(R = Y and La) in the three abovementioned structural models, and for La2MGe6(M = Pt, Cu, Ag and Au) in the oS18 and oS72 modifications. The results indicate that the oS18-Ce2CuGe6structure, prevalently proposed in the literature, is associated with the highest energy and thus it is not likely to be realized in these series. The oS72 and mS36 polytypes are energetically equivalent, and small changes in the synthetic conditions could easily stabilize any of them, in agreement with experimental results obtained by direct and flux syntheses

Учет расчетов с персоналом по оплате труда в бюджетных организациях (на примере МБОУ «Красноярская СОШ»)

Изучить теоретические аспекты бухгалтерского учета оплаты труда работников образовательного учреждения, нормативно-правовое регулирование оплаты труда работников бюджетной сферы. Рассмотреть практические аспекты ведения бухгалтерского учета оплаты труда в бюджетном учреждении. Рассмотреть вопросы оплаты труда как экономической категории и как объекта бухгалтерского учета, осуществить анализ оплаты труда на основе учетной информации.To study the theoretical aspects of accounting for the remuneration of employees of an educational institution, the legal regulation of the remuneration of public sector employees. Consider the practical aspects of accounting payroll in a budgetary institution. Consider issues of remuneration as an economic category and as an object of accounting, to carry out an analysis of remuneration based on accounting informatio

Cu3As: Uncommon Crystallographic Features, Low-Temperature Phase Transitions, Thermodynamic and Physical Properties

The formation and crystal structure of the binary Cu3As phase have been re-investigated. Some physical properties were then measured on both single crystal and polycrystalline bulk. Cu3As melts congruently at 835 °C. At room temperature (RT), this compound has been found to crystallize in the hexagonal Cu3P prototype (hP24, P63cm) with lattice parameters: a = 7.1393(1) Å and c = 7.3113(1) Å, rather than in the anti HoH3-type (hP24, P-3c1) as indicated in literature. A small compositional range of 74.0-75.5 at.% Cu (26.0-24.5 at.% As) was found for samples synthesized at 300 and 400 °C; a corresponding slight understoichiometry is found in one out of the four Cu atomic sites, leading to the final refined composition Cu2.882(1)As. The present results disprove a change in the crystal structure above RT actually reported in the phase diagram (from γ' to γ on heating). Instead, below RT, at T = 243 K (-30 °C), a first-order structural transition to a trigonal low-temperature superstructure, LT-Cu3-xAs (hP72, P-3c1) has been found. The LT polymorph is metrically related to the RT one, having the c lattice parameter three times larger: a = 7.110(2) Å and c = 21.879(4) Å. Both the high- and low-temperature polymorphs are characterized by the presence of a tridimensional (3D) uncommon and rigid Cu sublattice of the lonsdaleite type (Cu atoms tetrahedrally bonded), which remains almost unaffected by the structural change(s), and characteristic layers of triangular 'Cu3As'-units (each hosting one As atom at the center, interconnected each other by sharing the three vertices). The first-order transition is then followed by an additional structural change when lowering the temperature, which induces doubling of also the lattice parameter a. Differential scanning calorimetry nicely detects the first low-temperature structural change occurring at T = 243 K, with an associated enthalpy difference, ΔH(TR), of approximately 2 J/g (0.53 kJ/mol). Low-temperature electrical resistivity shows a typical metallic behavior; clear anomalies are detected in correspondence to the solid-state transformations. The Seebeck coefficient, measured as a function of temperature, highlights a conduction of n-type. The temperature dependence of the magnetic susceptibility displays an overall constant diamagnetic response

The 400 \ub0C Isothermal Section of the La-Co-Mg Ternary System

The isothermal section of the La-Co-Mg system at 400 \ub0C was determined by characterization of about thirty ternary alloys synthesised by induction melting in sealed Ta crucibles and then annealed. Scanning electron microscopy (SEM) coupled with energy dispersive x-ray spectroscopy (EDXS) and x-ray powder diffraction (XRPD) were used to analyze microstructures, identify phases, measure their compositions and determine their crystal structures. Phase equilibria are characterized by the absence of ternary solid solutions and by the presence of three ternary phases. The existence and the crystal structure of the La4-xCoMg1 + x (\u3c41, 0 64 x 640.15, cF96-Gd4RhIn) were confirmed and its homogeneity region determined; the new phases La23-xCo7Mg4 + x (\u3c42, -0.50 64 x 640.60, hP68-Pr23Ir7Mg4) and ~La38Co55Mg7 (\u3c43, unknown crystal structure) were detecte

{Ca, Eu, Yb}₂₃Cu₇Mg₄ as a Step towards the Structural Generalization of Rare Earth-Rich Intermetallics

The R23Cu7Mg4 (R = Ca, Eu) intermetallics, studied by single-crystal X-ray diffraction, were found to be isostructural with the Yb23Cu7Mg4 prototype (hP68, k4h2fca, space group P63/mmc), forming a small group inside the bigger 23:7:4 family, otherwise adopting the hP68-Pr23Ir7Mg4 crystal structure. The observed structural peculiarity is connected with the divalent character of the R component and with a noticeable volume contraction, resulting in the clear clustering of title compounds inside the whole 23:7:4 family. The occurrence of fragments typical of similar compounds, particularly Cu-centered trigonal prisms and Mg-centered core–shell polyicosahedral clusters with R at vertices, induced the search of significant structural relationships. In this work, a description of the hexagonal crystal structure of the studied compounds is proposed as a linear intergrowth along the c-direction of the two types of slabs, R10CuMg3 (parent type: hP28-kh2ca, SG 194) and R13Cu6Mg (parent type: hR60-b6a2, SG 160). The ratio of these slabs in the studied structure is 2:2 per unit cell, corresponding to the simple equation, 2 × R10CuMg3 + 2 × R13Cu6Mg = 2 × R23Cu7Mg4. This description assimilates the studied compounds to the {Ca, Eu, Yb}4CuMg ones, where the same slabs (of p3m1 layer symmetry) are stacked in a different way/ratio and constitutes a further step towards a structural generalization of R-rich ternary intermetallics

The La2Pd3(Si, Ge)5 complete solid solution: Crystal structure, chemical bonding, and volume chemistry

The La2Pd3Si5 intermetallic and the La2Pd3(SixGe1-x)5 solid solution were targeted for structural and computational investigations. The ternary compound and quaternary alloys with varying silicon contents (x = 0.25, 0.50, 0.70, 0.75) were prepared by arc melting and turned out to crystalize with the oI40–U2Co3Si5 (Ibam, N. 72) type structure based on powder X-ray diffraction data. The crystal structure of La2Pd3Si5 was additionally solved through X-ray diffraction on single crystal grown by recrystallization in Sn flux. Chemical bonding investigations based on QTAIM effective charges and DOS/(I)COHP analysis indicate the formation of heteropolar interactions between Si and the surrounding La/Pd metals, and between La and Pd. Covalently bonded zigzag chains of Si are also formed and considered to be the main responsible for the higher melting point of La2Pd3Si5, measured by DSC, with respect to that of La2Pd3Ge5. The formation of a complete solid solution between La2Pd3Si5 and La2Pd3Ge5 was confirmed and refined unit cell parameters and volumes change linearly with composition, displaying a Vegard trend. The calculation of atomic volumes on a quantum chemical basis (QTAIM) provides detailed insights into the volume chemistry of La2Pd3(SixGe1-x)5. Through this analysis La is found to be responsible, together with the gradual substitution of Ge with Si, for the volume contraction

Unpredicted but It Exists: Trigonal Sc2Ru with a Significant Metal-Metal Charge Transfer

The Sc2Ru compound, obtained by high-temperature synthesis, was found to crystallize in a new trigonal hP45 structure type [space group P3\u305m1; a = 9.3583(9) \uc5 and c = 11.285(1) \uc5]: Ru@Sc8 cubes, Ru@Sc12 icosahedra, and uncommon Ru@Sc10 sphenocoronae are the building blocks of a unique motif tiling the whole crystal space. According to density functional theory studies, Sc2Ru is a metallic compound characterized by multicenter interactions: a significant charge transfer occurs from Sc to Ru, indicating an unexpectedly strong ionic character of the interactions between the two transition metals. Energy calculations support our experimental results in terms of stability of this compound, contributing to the recurrent discussion on the limits of the high-throughput first-principles calculations for metallic materials design