Materials Data on Cs3Mo2Br9 by Materials Project

Abstract

Cs3Mo2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cs–Br bond distances ranging from 3.80–4.18 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.83 Å) and six longer (3.96 Å) Cs–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms.