Materials Data on Sr2VBrO4 by Materials Project

Abstract

Sr2VO4Br crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are two shorter (2.56 Å) and four longer (2.69 Å) Sr–O bond lengths. Both Sr–Br bond lengths are 3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. There are one shorter (3.14 Å) and one longer (3.23 Å) Sr–Br bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. Br1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.