Materials Data on KVN2 by Materials Project

Abstract

KVN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.89–2.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.40 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four N3- atoms to form corner-sharing VN4 tetrahedra. All V–N bond lengths are 1.81 Å. In the second V5+ site, V5+ is bonded to four N3- atoms to form corner-sharing VN4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) V–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two V5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two V5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two equivalent V5+ atoms.