Materials Data on Cs2NaVO4 by Materials Project

Abstract

Cs2NaVO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent CsO7 hexagonal pyramids, edges with three equivalent VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent CsO7 hexagonal pyramids, corners with three equivalent VO4 tetrahedra, an edgeedge with one CsO7 hexagonal pyramid, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are three shorter (2.37 Å) and two longer (2.50 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent CsO7 hexagonal pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.75 Å) and one longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one V5+ atom.