Materials Data on BaSrV4(CuO4)4 by Materials Project

Abstract

BaSrV4(CuO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, and faces with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.18 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 six equivalent CuO6 octahedra and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–54°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is two shorter (1.71 Å) and two longer (1.80 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, one V5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu2+ atoms.