Materials Data on Li3Ta12O31 by Materials Project

Abstract

Li3Ta12O31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.68 Å. There are twelve 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 3–38°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 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 five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. In the third 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 3–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the fourth Ta+4.92+ site, Ta+4.92+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.01 Å. In the fifth 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 2–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. In the sixth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the seventh Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted 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 1.89–2.12 Å. In the eighth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form distorted 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 1.89–2.12 Å. In the ninth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the tenth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.21 Å. In the eleventh 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 1.95–2.18 Å. In the twelfth 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 four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ta+4.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.92+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms.