DOI: 10.17188/1270264
title: Materials Data on Li3TaO4 by Materials Project

description: Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TaO6 octahedra, edges with two TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.07–2.45 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six LiO6 octahedra, edges with two TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 5–17°. In the second O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the third O2- site, O2- is bonded to four Li1+ and two Ta5+ atoms to form OLi4Ta2 octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form OLi5Ta octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ta5+ atoms to form a mixture of edge and corner-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of edge and corner-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 3–17°.