Crystal structure of new ternary disilicide of platinum and erbium

Crystal structure of the ternary compound ErPtSi2 (diffractometer HZG-4a, CuK-radiation, structure type YIrGe2, Pearson symbol oI32, space group Immm, a=4.19395(6) Å, b=8.41465(13) Å, c=15.85404(19) Å, RB=0.0639, Rp=0.0424, and 2=1.11) was studied by X-ray powder diffraction method. Intermetallide ErPtSi2 is the first representative of YIrGe2 structure type in R–Pt–Si systems. Crystal structures of ternary compounds in the system Er–Pt–Si were analyzed and the structural relationships between them were established according to the systematics of the nearest coordination environment around the less electronegative Er atoms. Compounds, found in the system, were divided into two main types based on the nearest coordination environment, namely on the derivatives of hexagonal and pentagonal prisms with different amounts of additional atoms. These polyhedra exist both alone and in the combination with each other and with cubooctahedra in the structures of the different ternary silicides of erbium. Such a relatively small coordination environment of rare-earth metal atoms can be explained by the structural peculiarities of the ErPt3 binary compound. The coordination polyhedra of the smallest atoms are trigonal prisms with different amounts of additional atoms or cubooctahedra.

New compound Sm2Ru3Sn5 with a structure derived from Ru3Sn7

Ternary intermetallic compound Sm2Ru3Sn5 was synthesized in the system Sm-Ru-Sn by arc-melting and annealing at 600 °C in the field with high content of Sn. Its crystal structure was determined using single crystal X-ray diffraction data (at 240 K). The compound crystallizes in cubic system with space group I 4 ‾ 3m (No. 217), unit cell parameter is a = 9.4606 (8) Å, Z = 4, Pearson symbol c/40. The intermetallic compound Sm2Ru3Sn5 represents an ordered version of the centrosymmetric Ru3Sn7 structure (space group Im 3 ‾ m), in which 16f Sn-filled crystallographic site is split into two 8c sites, each of which is solely occupied of one sort of atoms – Sn or Sm. The occupation of these two 8c sites leads to a reduction of symmetry due to the removal of the inversion center.

Phase equilibria in the Gd–Cr–Ge system at 1070 K

The isothermal section of the phase diagram of the Gd–Cr–Ge ternary system was constructed at 1070 K over the whole concentration range using X-ray diffractometry, metallography and electron microprobe (EPM) analysis. Three ternary compounds are realized in the Gd–Cr–Ge system at the temperature of annealing: Gd117Cr52Ge112 (Tb117Fe52Ge112 structure type, space group Fm-3m, Pearson symbol cF1124, a = 2.8971(6) nm), GdCr6Ge6 (SmMn6Sn6 structure type, space group P6/mmm, Pearson symbol hP16, a = 0.51797(2), c = 0.82901(4) nm) and GdCr1-хGe2 (CeNiSi2 structure type, space group Cmcm, Pearson symbol oS16, a = 0.41569(1)-0.41593(8), b = 1.60895(6)-1.60738(3), c = 0.40318(1)-0.40305(8) nm). For the GdCr1-xGe2 compound the homogeneity range was determined (x=0.73 – 0,69).

The crystal structures of α-Rb7Sb3Br16, α- and β-Tl7Bi3Br16 and their relationship to close packings of spheres

Yellow prismatic crystals of rubidium bromido-antimonate(III) Rb7Sb3Br16 and of two different modifications of thallium bromido-bismuthate(III) Tl7Bi3Br16 were obtained by solvent-free synthesis and by precipitation from acidic aqueous solutions. X-ray diffraction analyses revealed the Tl7Bi3I16-type for α-Tl7Bi3Br16 (orthorhombic, Cmcm, a = 2324.31(8) pm, b = 1346.69(4) pm, c = 3460.0(1) pm; Pearson symbol oC312) and a new structure type for β-Tl7Bi3Br16 (monoclinic, C2/c, a = 2331.87(5) pm, b = 1343.33(3) pm, c = 3546.01(7) pm, β = 102.708(1)°; mC312). The antimonate Rb7Sb3Br16 adopts the Tl7Bi3I16-type, too (orthorhombic, Cmcm, a = 2347.16(3) pm, b = 1357.89(5) pm, c = 3539.47(9) pm; oC312). The crystal structures of α- and β-Tl7Bi3Br16 comprise alternating slabs of isolated [BiBr6]3– octahedra and [Bi2Br10]4– octahedra pairs. Both structure types are hierarchically organized and can be regarded as sphere close packing with the same stacking sequence, if octahedra and octahedra pairs are replaced by spheres of equal size. The structural relationship between the Tl7Bi3I16-type and the hydrate Na7Bi3Br16 · 18H2O, which comprises similar structural features, is discussed.

CRYSTAL STRUCTURE OF THE NEW SILICIDE Lu3Ni11.74(2)Si4

The new ternary silicide Lu3Ni11.74(2)Si4 was synthesized from the elements by arc-melting and its crystal structure was determined by the single-crystal X-ray diffraction. The compound crystallizes in the Sc3Ni11Ge4-type: Pearson symbol hP37.2, space group P63/mmc (No. 194), a = 8.0985(16), c = 8.550(2) Å, Z = 2; R = 0.0244, wR = 0.0430 for 244 reflections. The silicide Lu3Ni11.74(2)Si4 is new member of the EuMg5.2-type structure family.

On the New Oxyarsenides Eu5Zn2As5O and Eu5Cd2As5O

The new quaternary phases Eu5Zn2As5O and Eu5Cd2As5O have been synthesized by metal flux reactions and their structures have been established through single-crystal X-ray diffraction. Both compounds crystallize in the centrosymmetric space group Cmcm (No. 63, Z = 4; Pearson symbol oC52), with unit cell parameters a = 4.3457(11) Å, b = 20.897(5) Å, c = 13.571(3) Å; and a = 4.4597(9) Å, b = 21.112(4) Å, c = 13.848(3) Å, for Eu5Zn2As5O and Eu5Cd2As5O, respectively. The crystal structures include one-dimensional double-strands of corner-shared MAs4 tetrahedra (M = Zn, Cd) and As–As bonds that connect the tetrahedra to form pentagonal channels. Four of the five Eu atoms fill the space between the pentagonal channels and one Eu atom is contained within the channels. An isolated oxide anion O2– is located in a tetrahedral hole formed by four Eu cations. Applying the valence rules and the Zintl concept to rationalize the chemical bonding in Eu5M2As5O (M = Zn, Cd) reveals that the valence electrons can be counted as follows: 5 × [Eu2+] + 2 × [M2+] + 3 × [As3–] + 2 × [As2–] + O2–, which suggests an electron-deficient configuration. The presumed h+ hole is confirmed by electronic band structure calculations, where a fully optimized bonding will be attained if an additional valence electron is added to move the Fermi level up to a narrow band gap (Eu5Zn2As5O) or pseudo-gap (Eu5Cd2As5O). In order to achieve such a formal charge balance, and hence, narrow-gap semiconducting behavior in Eu5M2As5O (M = Zn, Cd), europium is theorized to be in a mixed-valent Eu2+/ Eu3+ state.

Phase State Diagrams of a Four-Component System Al-Si-N-O - Analysis of the Thermodynamic Stability of Sialon Compounds Dased on Energy Crystal-Chemistry

The paper presents the results of the analysis of the state diagram of compounds in the system А12O3-SiO2. It has been found that the presence and the concentration of oxygen have a very important effect on formation of compounds with a crystalline structure in different syngony based on SIALON. Oxygen contributes to transition of the metastable AlXSi3-XN4compound into stable one. The parameter of structural “friability” of compounds has been used in the analysis of thethermodynamic stability of compounds in the Al-Si-N-O system. It has been foundthat the SiAl4O2N4 compound with the 12H-SIALON structure (Pearson symbol hP32) has the greatest thermodynamic stability among the compounds under study in this system.

Structural and Energy Characteristics of NiAl Alloys with Deviations from Stoichiometric Composition. General Provisions. Part 1

The research results are presented in two parts. The first part presents data describing the general state of the problem of low-stability pre-transitional structural phase states in intermetallides of the Ni-Al system. Physical interpretations of low-stability structural phase states in condensed systems are described along with the applied physical-mathematical model based on a calculated block of 32x32x32 elementary cells (65536 atoms) of an ordered BCC structure (superstructure B2, Pearson symbol cP2). The study is carried out by Monte Carlo methods using the Metropolis algorithm for an intermetallic NiAl sample of stoichiometric composition (used as an example). It is found out that a kind of hysteresis is observed during thermal cycling. The presence of such hysteresis indicates the irreversibility of the occurring processes. This implies a difference in the structural phase states at the heating and cooling stages. The second part of the paper will demonstrate the results of a computer simulation of changes in structural phase states. The focus will be made on the low-stability pre-transitional structural phase states and energy characteristics of intermetallides образом with deviations from the stoichiometric composition of Ni45Al55 and Ni55Al45.

Er-Cr-Ge Ternary System

The isothermal section of the phase diagram of the Er–Cr–Ge ternary system was constructed at 1070 K over the whole concentration range using X-ray diffractometry, metallography and electron microprobe (EPM) analysis. The interaction between the elements in the Er−Cr−Ge system results in the formation of two ternary compounds: ErCr6Ge6 (MgFe6Ge6-type, space group P6/mmm, Pearson symbol hP13; a = 5.15149(3), c = 8.26250(7) Ǻ; RBragg = 0.0493, RF = 0.0574) and ErCr1-хGe2 (CeNiSi2-type, space group Cmcm, Pearson symbol oS16, a = 4.10271(5), b = 15.66525(17), c = 3.99017(4) Ǻ; RBragg = 0.0473, RF = 0.0433) at investigated temperature. For the ErCr1-xGe2 compound, the homogeneity region was determined (ErCr0.28-0.38Ge2; a = 4.10271(5)-4.1418(9), b = 15.6652(1)-15.7581(4), c = 3.99017(4)-3.9291(1) Ǻ).

Crystal Structure of the Dy3Ni11.83Si3.98 Compound

The new ternary silicide Dy3Ni11.83(1)Si3.98(1)was synthesized from the elements by arc-melting and its crystal structure was determined by X-ray single-crystal diffraction. The compound crystallizes in a Sc3Ni11Ge4-type structure: Pearson symbolhP38, space groupP63/mmc(No. 194),a= 8.1990(7),c= 8.6840(7) Å,Z= 2;R= 0.0222, wR= 0.0284 for 365 reflections. The structure belongs to a large family of structures related to the EuMg5.2type, with representatives among ternary aluminides, silicides, germanides,etc.