Materials Data on Li3TaO4 by Materials Project

Abstract

Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 equivalent TaO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.42 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.08 Å) and two longer (2.18 Å) Li–O bond lengths. 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 two equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.06 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of corner and edge-sharing OLi4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with six equivalent OLi5Ta octahedra and edges with twelve OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form OLi4Ta2 octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.06 Å.