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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2NO by Materials Project

V2ON is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.09 Å) and two longer (2.19 Å) V–N bond lengths. There are two shorter (2.19 Å) and one longer (2.28 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. There are two shorter (2.19 Å) and one longer (2.31 Å) V–O bond lengths. N3- is bonded to six V+2.50+ atoms to form NV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. O2- is bonded to six V+2.50+ atoms to form OV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent OV6 octahedra, edges with four equivalent OV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5N4O by Materials Project

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°.

36 MATERIALS SCIENCE↗