DOI: 10.17188/1707019
title: Materials Data on BaMgV2CuO8 by Materials Project

description: BaMgV2CuO8 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO6 octahedra, corners with four VO4 tetrahedra, edges with four VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. There are three 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 BaO12 cuboctahedra, corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is two shorter (1.72 Å) and two longer (1.79 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, corners with two equivalent MgO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, corners with three equivalent CuO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Mg2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Cu2+ atom.