Materials Data on Cs3V2Cl9 by Materials Project

Abstract

Cs3V2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. There are six shorter (3.69 Å) and six longer (3.75 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent VCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.02 Å. V3+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are three shorter (2.33 Å) and three longer (2.46 Å) V–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent V3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.