Materials Data on Sr2VN3 by Materials Project

Abstract

Sr2VN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.66–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one VN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent VN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–3.02 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent VN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of V–N bond distances ranging from 1.78–1.85 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent V5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one V5+ atom.