Materials Data on Ba2V2CuF12 by Materials Project

Ba2CuV2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one CuF6 octahedra, corners with four VF6 octahedra, an edgeedge with one CuF6 octahedra, edges with two VF6 octahedra, a faceface with one VF6 octahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ba–F bond distances ranging from 2.76–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–3.33 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent BaF12 cuboctahedra, corners with two equivalent VF6 octahedra, corners with two equivalent CuF6 octahedra, and an edgeedge with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–F bond distances ranging from 1.93–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with two equivalent VF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one CuF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–F bond distances ranging from 1.92–2.05 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with two equivalent VF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one VF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cu–F bond distances ranging from 1.88–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one V+3.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one V+3.50+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one V+3.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu1+ atom.