DOI: 10.17188/1284178
title: Materials Data on Li11Ta37N48 by Materials Project

description: Li11Ta37N48 is Caswellsilverite-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.13 Å) Li–N bond lengths. In the second Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.17 Å) Li–N bond lengths. In the third Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. All Li–N bond lengths are 2.11 Å. In the fourth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–N bond lengths. In the fifth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–N bond lengths. In the sixth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.16 Å) Li–N bond lengths. In the seventh Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Li–N bond lengths. In the eighth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–N bond lengths. In the ninth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. All Li–N bond lengths are 2.12 Å. In the tenth Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Li–N bond lengths. In the eleventh Li site, Li is bonded to six N atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–N bond lengths. There are twenty-one inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. In the second Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–N bond distances ranging from 2.17–2.24 Å. In the third Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–N bond distances ranging from 2.17–2.25 Å. In the fourth Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with two LiN6 octahedra, edges with four TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–N bond distances ranging from 2.18–2.22 Å. In the fifth Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–N bond distances ranging from 2.17–2.24 Å. In the sixth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.15 Å) Ta–N bond lengths. In the seventh Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.13 Å) and three longer (2.15 Å) Ta–N bond lengths. In the eighth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.12 Å) Ta–N bond lengths. In the ninth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.17 Å) Ta–N bond lengths. In the tenth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.11 Å) Ta–N bond lengths. In the eleventh Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.16 Å) Ta–N bond lengths. In the twelfth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.18 Å) Ta–N bond lengths. In the thirteenth Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–N bond distances ranging from 2.16–2.22 Å. In the fourteenth Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. In the fifteenth Ta site, Ta is bonded to six N atoms to form distorted TaN6 pentagonal pyramids that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with two LiN6 octahedra, edges with four TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ta–N bond distances ranging from 2.18–2.22 Å. In the sixteenth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with six LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.11 Å) Ta–N bond lengths. In the seventeenth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.14 Å. In the eighteenth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.13 Å) and three longer (2.15 Å) Ta–N bond lengths. In the nineteenth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.15 Å) Ta–N bond lengths. In the twentieth Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.14 Å) Ta–N bond lengths. In the twenty-first Ta site, Ta is bonded to six N atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three equivalent LiN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.15 Å) Ta–N bond lengths. There are sixteen inequivalent N sites. In the first N site, N is bonded to one Li and five Ta atoms to form NLiTa5 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLiTa5 octahedra, and a faceface with one NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second N site, N is bonded to one Li and five Ta atoms to form NLiTa5 octahedra that share corners with nine NLiTa5 octahedra, edges with nine NLiTa5 octahedra, and a faceface with one NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the third N site, N is bonded to one Li and five Ta atoms to form a mixture of face, edge, and corner-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the fourth N site, N is bonded to two Li and four Ta atom