Materials Data on Ba2SrV2O8 by Materials Project

Abstract

Ba2SrV2O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 cuboctahedra that share corners with six VO4 tetrahedra. There are three shorter (2.76 Å) and three longer (2.78 Å) Ba–O bond lengths. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one Sr2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent Sr2+, and one V5+ atom.