Materials Data on CaVF4 by Materials Project

Abstract

CaVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. V2+ is bonded to six F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–F bond distances ranging from 2.04–2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one V2+ atom. In the second F1- site, F1- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FCa2V2 tetrahedra.