Materials Data on LiTa3N4 by Materials Project

Abstract

LiTa3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three 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 pentagonal pyramids, edges with two equivalent LiN6 octahedra, edges with four TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.18 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.14–2.19 Å. In the third Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one LiN6 octahedra, edges with five TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.23 Å. There are six inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six N3- 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 TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six N3- 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 TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the third Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one TaN6 octahedra, edges with five LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.22 Å. In the fourth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with two equivalent TaN6 octahedra, edges with four LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.23 Å. In the fifth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- 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 TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the sixth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.13–2.16 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. In the third N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the fourth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the fifth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the sixth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°.