Materials Data on Ba2VCu2F12 by Materials Project

Abstract

Ba2VCu2F12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent CuF6 octahedra, corners with three equivalent VF6 octahedra, edges with four equivalent BaF12 cuboctahedra, an edgeedge with one VF6 octahedra, edges with two equivalent CuF6 octahedra, a faceface with one BaF12 cuboctahedra, and faces with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ba–F bond distances ranging from 2.74–3.23 Å. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent BaF12 cuboctahedra, corners with four equivalent CuF6 octahedra, and edges with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–F bond distances ranging from 1.83–1.93 Å. Cu+1.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent VF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one CuF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cu–F bond distances ranging from 1.88–2.30 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V5+, and one Cu+1.50+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cu+1.50+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cu+1.50+ atom.