Materials Data on RbVPO6 by Materials Project

Abstract

RbVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.46 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent V atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom.