Materials Data on Sr5V3BrO12 by Materials Project

Abstract

Sr5(VO4)3Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.00 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 2.47–3.09 Å. Both Sr–Br bond lengths are 3.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are three 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 4-coordinate geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one V5+, and one Br1- atom. The O–Br bond length is 3.33 Å. Br1- is bonded to six equivalent Sr2+ and six equivalent O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra.