Materials Data on Cs3BiBr6 by Materials Project
(Cs)2CsBiBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsBiBr6 framework. In the CsBiBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.42 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Bi3+ atom.
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