Materials Data on LiTiVO4 by Materials Project

LiVTiO4 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 TiO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.18–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three TiO6 octahedra, corners with three VO6 octahedra, edges with two LiO6 octahedra, edges with three TiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.13–2.33 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO6 octahedra, edges with two TiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, edges with two TiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the third V3+ site, V3+ 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of V–O bond distances ranging from 2.00–2.11 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+, one Ti4+, and two V3+ atoms. In the second O2- site, O2- is bonded to two Li1+, two Ti4+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with two OLi2TiV2 square pyramids, a cornercorner with one OLiTiV2 trigonal pyramid, edges with five OLi2Ti2V square pyramids, and an edgeedge with one OLiTiV2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, two Ti4+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with three OLi2Ti2V square pyramids, corners with two equivalent OLiTiV2 trigonal pyramids, and edges with five OLi2Ti2V square pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, two Ti4+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with three OLi2Ti2V square pyramids, a cornercorner with one OLiTiV2 trigonal pyramid, and edges with five OLi2Ti2V square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two Ti4+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with three OLi2Ti2V square pyramids, a cornercorner with one OLiTiV2 trigonal pyramid, edges with five OLi2Ti2V square pyramids, and an edgeedge with one OLiTiV2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V3+ atoms to form a mixture of edge and corner-sharing OLiTiV2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V3+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two V3+ atoms to form OLi2TiV2 square pyramids that share corners with two OLi2Ti2V square pyramids, a cornercorner with one OLiTiV2 trigonal pyramid, and edges with five OLi2Ti2V square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two Ti4+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with three OLi2Ti2V square pyramids, edges with five OLi2Ti2V square pyramids, and an edgeedge with one OLiTiV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V3+ atoms.