Materials Data on Li5Ta12O32 by Materials Project

Abstract

Li5Ta12O32 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.77 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent Ta+4.92+ sites. In the first Ta+4.92+ site, Ta+4.92+ 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 0–38°. There are a spread of Ta–O bond distances ranging from 1.97–2.12 Å. In the second Ta+4.92+ site, Ta+4.92+ 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 14–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta+4.92+ site, Ta+4.92+ 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 1.93–2.15 Å. In the fourth Ta+4.92+ site, Ta+4.92+ 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 18–39°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ta+4.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta+4.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta+4.92+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and two equivalent Ta+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms.