DOI: 10.17188/1202614
title: Materials Data on Li2Ta3N5 by Materials Project

description: Li2Ta3N5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–N bond distances ranging from 2.11–2.37 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with two LiN6 octahedra, and edges with ten TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. There are three inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five TaN6 octahedra, and edges with seven LiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ta–N bond distances ranging from 2.07–2.20 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with six LiN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–N bond distances ranging from 2.07–2.25 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five equivalent LiN6 octahedra, and edges with seven TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.12–2.22 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth N3- site, N3- is bonded to two Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.