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Density functional analysis of the electronic structure of Cs9InO4:Evidence for the presence of a Cs– anion
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Constantin Hoch
Published/Copyright:
March 2, 2011
Abstract
The complex oxoindate Cs9InO4, described by the electron counting (Cs+)8Cs—[(In3+)(O2–)4] + 2e−, consists of InO4 tetrahedra and Cs(Cs)16 clusters. In each Cs(Cs)16 cluster a Cs atom is located at the center of the (Cs)16 cage, and the Cs9 sublattice of Cs9InO4 is obtained from the face- and edge-sharing of the Cs(Cs)16 clusters. To examine the charge density distribution among the Cs atoms in each Cs(Cs)16 cluster, density functional calculations were carried out for Cs9InO4, and the results were analyzed. Our analysis indicates that, to a first approximation, the Cs atom located at the center of each Cs(Cs)16 is best described as Cs– anion.
Published Online: 2011-03-02
Published in Print: 2011-07
© by Oldenbourg Wissenschaftsverlag, Stuttgart, Germany
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Keywords for this article
Cesium suboxide;
Indate;
Electronic structure calculations;
Main group metal anion
Articles in the same Issue
- Hans Georg von Schnering Memorial
- Density functional analysis of the electronic structure of Cs9InO4:Evidence for the presence of a Cs– anion
- Zn13(CrxAl1−x)27 (x = 0.34–0.37): a new intermetallic phase containing icosahedra as building units
- Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches
- Isostructural phase transition in the spin crossover compound [Fe(dpp)2(NCS)2] · py
- Synthesis and crystal structure of Ba2In – how binary are binary phase diagrams?
- Structure and properties of EuTSb (T = Cu, Pd, Ag, Pt, Au) and YbIrSb
- Crystal formation from glass, crystal structure refinement and thermal behavior of K1−xRbxBSi2O6 boroleucite solid solutions from X-ray powder diffraction data
- (Bi9)4[Bi3Pb9Br47]: Probing the limits of the concept “crystal”
