Materials Data on Sc(VN)9 by Materials Project

Abstract

Sc(VN)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six VN5 square pyramids, edges with six VN6 octahedra, and edges with six VN5 square pyramids. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–N bond lengths. There are five inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with five VN6 octahedra, and edges with two VN5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–N bond distances ranging from 2.00–2.13 Å. In the second V+2.67+ site, V+2.67+ is bonded to six N3- atoms to form VN6 octahedra that share corners with three VN6 octahedra, corners with three equivalent VN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two VN6 octahedra, and edges with eight VN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of V–N bond distances ranging from 2.01–2.17 Å. In the third V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share a cornercorner with one ScN6 octahedra, corners with eight VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with four VN6 octahedra, and edges with three VN5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–N bond distances ranging from 1.96–2.16 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share corners with four VN6 octahedra, corners with five VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with three VN6 octahedra, and edges with four VN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of V–N bond distances ranging from 2.02–2.19 Å. In the fifth V+2.67+ site, V+2.67+ is bonded to six N3- atoms to form VN6 octahedra that share corners with four equivalent VN6 octahedra, corners with two equivalent VN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two equivalent VN6 octahedra, and edges with eight VN5 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–N bond distances ranging from 2.04–2.12 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third N3- site, N3- is bonded to six V+2.67+ atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth N3- site, N3- is bonded to six V+2.67+ atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.