Materials Data on CsVF4 by Materials Project

Abstract

CsVF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.10–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.55 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.