Materials Data on Ba2V2CuBrO8 by Materials Project

Abstract

Ba2V2CuO8Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. The Ba–Br bond length is 3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.02 Å. There are one shorter (3.37 Å) and two longer (3.48 Å) Ba–Br bond lengths. 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 two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one V5+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two V5+, and three equivalent Br1- atoms. There are two shorter (3.42 Å) and one longer (3.50 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Cu3+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Cu3+ atom. Br1- is bonded in a 5-coordinate geometry to four Ba2+ and six O2- atoms.