Materials Data on Rb3VO8 by Materials Project

Abstract

Rb3VO8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.31 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.26 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ORb3O trigonal pyramid. There are a spread of V–O bond distances ranging from 1.70–2.00 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one V atom. In the second O site, O is bonded to five Rb atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb3O trigonal pyramids and edges with two equivalent ORb5 trigonal bipyramids. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one V atom. In the fourth O site, O is bonded to three Rb and one O atom to form distorted ORb3O trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, and an edgeedge with one ORb3O trigonal pyramid. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one V and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one V atom. In the eighth O site, O is bonded in a distorted see-saw-like geometry to three Rb and one O atom.