DOI: 10.17188/1271141
title: Materials Data on LiTa3O8 by Materials Project

description: LiTa3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.54 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–40°. There are four shorter (1.96 Å) and two longer (2.06 Å) Ta–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.