Materials Data on V5N4O by Materials Project

Abstract

V5N4O is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.24 Å. The V–O bond length is 2.22 Å. In the second V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.10–2.20 Å. The V–O bond length is 2.22 Å. In the third V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. The V–O bond length is 2.23 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing VN5O octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–N bond distances ranging from 2.10–2.24 Å. The V–O bond length is 2.24 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing VN4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–N bond distances ranging from 2.14–2.17 Å. Both V–O bond lengths are 2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth N3- site, N3- is bonded to six V+2.80+ atoms to form NV6 octahedra that share a cornercorner with one OV6 octahedra, corners with five NV6 octahedra, edges with three equivalent OV6 octahedra, and edges with nine NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. O2- is bonded to six V+2.80+ atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four NV6 octahedra, and edges with twelve NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.