Materials Data on Cs4BaV6O18 by Materials Project

Abstract

Cs4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.12 Å) and three longer (3.20 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.66 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ba2+, and one V5+ atom.