DOI: 10.17188/1282964
title: Materials Data on Li9Ta11N20 by Materials Project

description: Li9Ta11N20 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 octahedra, edges with six equivalent LiN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are three shorter (2.23 Å) and three longer (2.38 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three equivalent LiN6 octahedra, corners with three equivalent TaN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with nine LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are three shorter (2.18 Å) and three longer (2.38 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.18 Å) and three longer (2.20 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–N bond lengths are 2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.21 Å) and three longer (2.22 Å) Li–N bond lengths. There are six inequivalent Ta+4.64+ sites. In the first Ta+4.64+ site, Ta+4.64+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six LiN6 octahedra, edges with six LiN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are three shorter (2.10 Å) and three longer (2.14 Å) Ta–N bond lengths. In the second Ta+4.64+ site, Ta+4.64+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with three equivalent LiN6 octahedra, corners with three equivalent TaN6 octahedra, edges with three equivalent LiN6 octahedra, and edges with nine TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are three shorter (2.09 Å) and three longer (2.22 Å) Ta–N bond lengths. In the third Ta+4.64+ site, Ta+4.64+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.20 Å) and three longer (2.23 Å) Ta–N bond lengths. In the fourth Ta+4.64+ site, Ta+4.64+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.20 Å) and three longer (2.21 Å) Ta–N bond lengths. In the fifth Ta+4.64+ site, Ta+4.64+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.21 Å. In the sixth Ta+4.64+ site, Ta+4.64+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.21 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Ta+4.64+ atoms to form a mixture of corner and edge-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Ta+4.64+ atoms to form a mixture of corner and edge-sharing NLi3Ta3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third N3- site, N3- is bonded to six Ta+4.64+ atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth N3- site, N3- is bonded to six Ta+4.64+ atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth N3- site, N3- is bonded to six Ta+4.64+ atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Ta+4.64+ atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Ta+4.64+ atoms to form NLi3Ta3 octahedra that share corners with six NLi6 octahedra and edges with twelve NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth N3- site, N3- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing NLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth N3- site, N3- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing NLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth N3- site, N3- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing NLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.