Materials Data on LiAlVO4 by Materials Project

Abstract

LiVAlO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three AlO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three LiO6 octahedra, edges with two AlO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, edges with two AlO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, edges with two AlO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Al–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the second O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with two OLi2AlV2 square pyramids, corners with three OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAlV2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, corners with three OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAl2V trigonal pyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, corners with three OLiAlV2 trigonal pyramids, and edges with five OLi2Al2V square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, a cornercorner with one OLiAlV2 trigonal pyramid, edges with five OLi2Al2V square pyramids, and edges with two OLiAlV2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Al3+ atom to form OLiAlV2 trigonal pyramids that share corners with six OLi2Al2V square pyramids, a cornercorner with one OLiAl2V trigonal pyramid, and edges with three OLi2Al2V square pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one V4+, and two Al3+ atoms to form distorted OLiAl2V trigonal pyramids that share corners with seven OLi2Al2V square pyramids, a cornercorner with one OLiAlV2 trigonal pyramid, and edges with three OLi2Al2V square pyramids. In the tenth O2- site, O2- is bonded to two Li1+, two V4+, and one Al3+ atom to form OLi2AlV2 square pyramids that share corners with two OLi2Al2V square pyramids, corners with two OLiAlV2 trigonal pyramids, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAl2V trigonal pyramid. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and two Al3+ atoms to form OLi2Al2V square pyramids that share corners with three OLi2Al2V square pyramids, a cornercorner with one OLiAl2V trigonal pyramid, edges with five OLi2Al2V square pyramids, and an edgeedge with one OLiAlV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Al3+ atom.