DOI: 10.17188/1207419
title: Materials Data on Sc(TiN)9 by Materials Project

description: Sc(TiN)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 TiN5 square pyramids, edges with six TiN6 octahedra, and edges with six TiN5 square pyramids. There are two shorter (2.18 Å) and four longer (2.19 Å) Sc–N bond lengths. There are five inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with five TiN6 octahedra, and edges with two TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–N bond distances ranging from 2.06–2.13 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with three TiN6 octahedra, corners with three equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–N bond distances ranging from 2.11–2.19 Å. In the third Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with four TiN6 octahedra, corners with five TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with three TiN6 octahedra, and edges with four TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–N bond distances ranging from 2.06–2.16 Å. In the fourth Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share a cornercorner with one ScN6 octahedra, corners with eight TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with four TiN6 octahedra, and edges with three TiN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fifth Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with four equivalent TiN6 octahedra, corners with two equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two equivalent TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.13 Å) and two longer (2.14 Å) Ti–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form NScTi5 octahedra that share corners with six NTi6 octahedra and edges with eleven NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth N3- site, N3- is bonded to six Ti+2.67+ atoms to form NTi6 octahedra that share corners with six NTi6 octahedra and edges with ten NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.