Materials Data on Li19V12O32 by Materials Project

Abstract

Li19V12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Li–O bond distances ranging from 2.03–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. In the eleventh 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 1.99–2.61 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are nine inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with four VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.86–2.16 Å. In the third V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of V–O bond distances ranging from 1.98–2.16 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of V–O bond distances ranging from 1.77–2.08 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of V–O bond distances ranging from 1.77–2.09 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.74–2.23 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of V–O bond distances ranging from 1.75–2.20 Å. In the ninth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of V–O bond distances ranging from 1.75–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi4V square pyramid, and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi4V square pyramid, edges with eleven OLi4V2 octahedra, and an edgeedge with one OLi2V3 square pyramid. The corner-sharing octahedra tilt angles range from 3–16°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form distorted OLi3V3 octahedra that share corners with four OLi3V3 octahedra, corners with two equivalent OLi4V square pyramids, edges with ten OLi4V2 octahedra, an edgeedge with one OLi3V2 square pyramid, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi3V2 square pyramid, and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with five OLi4V2 octahedra, a cornercorner with one OLi3V2 square pyramid, edges with eleven OLi3V3 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.75+ atoms to form distorted OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form OLi3V3 octahedra that share corners with three OLi5V octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi3V3 octahedra, and edges with three OLi4V square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.75+ atoms to form OLi2V3 square pyramids that share corners with five OLi3V3 octahedra, corners with three OLi4V square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the ninth O2- site, O2- is bonded to three Li1+ and three V+3.75+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and one V+3.75+ atom to form OLi4V square pyramids that share corners with five OLi5V octahedra, corners with four OLi2V3 square pyramids, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the eleventh O2- site, O2- is bonded to five Li1+ and one V+3.75+ atom to form OLi5V octahedra that share corners with three OLi4V2 octahedra, corners with two equivalent OLi4V square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with nine OLi3V3 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the twelf