Materials Data on Cs3Mo2BrO7 by Materials Project

Abstract

Cs3Mo2O7Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Cs–O bond distances ranging from 3.30–3.47 Å. The Cs–Br bond length is 3.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- and three equivalent Br1- atoms. There are four shorter (3.35 Å) and two longer (3.36 Å) Cs–O bond lengths. There are two shorter (3.84 Å) and one longer (3.85 Å) Cs–Br bond lengths. Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.92 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. Br1- is bonded to five Cs1+ atoms to form distorted corner-sharing BrCs5 trigonal bipyramids.