Materials Data on BaVCdF7 by Materials Project

Abstract

BaVCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.24 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.73 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V3+ atom.