Materials Data on Ba2VN3 by Materials Project

Abstract

Ba2VN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one VN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent VN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.26 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent VN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of V–N bond distances ranging from 1.79–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded to five Ba2+ and one V5+ atom to form a mixture of distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one V5+ atom.