Materials Data on Cs3V4Te2ClO14 by Materials Project

Abstract

Cs3V4Te2O14Cl crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent Cl1- atoms. There are four shorter (3.18 Å) and four longer (3.43 Å) Cs–O bond lengths. Both Cs–Cl bond lengths are 3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.28 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.96 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V+4.50+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V+4.50+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Cs1+ atoms.