DOE OSTI2020
LiTa3O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.44 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 2.17–2.63 Å. In the third 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 1.96–2.70 Å. In the fourth 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 1.95–2.70 Å. In the fifth 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 2.17–2.74 Å. In the sixth 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 1.88–2.37 Å. In the seventh 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 2.15–2.42 Å. In the eighth 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 1.95–2.67 Å. There are twelve 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 7–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 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 16–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 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 1.94–2.15 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 18–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the fifth 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 13–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixth 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 0–39°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the seventh 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 0–39°. There are a spread of Ta–O bond distances ranging from 1.96–2.12 Å. In the eighth 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 13–40°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the ninth 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 1.94–2.16 Å. In the tenth 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 18–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the eleventh 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 15–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the twelfth 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 7–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three 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 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.