Materials Data on Rb4BaV6O18 by Materials Project

Abstract

Rb4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.64 Å. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.95 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 1.67–1.82 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 1.68–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom.