Ab initio crystal structure determination of Bi6Rh12O29 from powder diffraction data
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Frank Stowasser
Abstract
The complex crystal structure of Bi6Rh12O29 was determined from laboratory X-ray powder diffraction data with the software package TOPAS® [1]. The crystal symmetry is monoclinic (space group C2/m, Z = 4) and the unit cell parameters are a = 19.8510(1) Å, b = 12.24424(6) Å, c = 9.52367(5) Å and β = 97.2890(4)°. The structure is stable at normal pressure and room temperature. There are 4 Bi, 9 Rh and 18 O in the asymmetric unit and totally 188 atoms in the complete unit cell. Rhodium is coordinated by oxygen in slightly distorted edge sharing octahedra which build up crossing sheets both parallel (100) with a distance of d100/2 and parallel (001) with a distance of d001. The remaining channels along b contain the bismuth ions in irregular 6- and 8-fold coordination. Because of a small excess of oxygen in the formula – with respect to an expected amount of oxygen indicated by trivalent Bi and also trivalent Rh — the oxidation state of rhodium adjusts to a formal +3.33.
© by Oldenbourg Wissenschaftsverlag, München
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Articles in the same Issue
- Crystal structure of new lanthanide diphosphates KLnP2O7 · 2 H2O (Ln = Gd, Tb, Yb)
- Annealing effects, anomalous dielectric properties and conductivity of As-diluted lead phosphate Pb3(P1–xAsxO4)2
- Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations
- The transformation mechanism of the sodalite- to the melilite-topology: Thermal expansion and decomposition of bicchulite-type to melilite-type compounds
- Ab initio crystal structure determination of Bi6Rh12O29 from powder diffraction data
- The crystal structure of natural 33R moissanite from Tibet
- Structure, phase transitions and dielectric properties of a new inclusion compound of bis-thiourea pyridinium nitrate salt
- Self-association and stereochemistry study of (5R)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one
- The crystal and molecular structures of sodium and barium complexes of dibenzo-24-crown-8 ether
- Books Received
