Materials Data on Li4Ti3V5O16 by Materials Project

Abstract

Li4Ti3V5O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.79–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.97–2.01 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 equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with five VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.03–2.17 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.89–2.08 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 2.02–2.06 Å. There are sixteen 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 V+3.20+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+3.20+ atom to form distorted OLiTi2V tetrahedra that share corners with four OLiTi2V tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and edges with two OLiTiV2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+3.20+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+3.20+ atom to form distorted OLiTi2V tetrahedra that share corners with six OLiTi2V tetrahedra and a cornercorner with one OLiV3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.20+ atoms to form distorted OLiTiV2 tetrahedra that share corners with four OLiTiV2 tetrahedra, corners with two equivalent OLiTiV2 trigonal pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.20+ atoms to form distorted OLiTiV2 tetrahedra that share corners with four OLiTi2V tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and edges with two OLiTiV2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.20+ atoms to form distorted OLiTiV2 tetrahedra that share corners with four OLiTi2V tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and edges with two OLiTiV2 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+3.20+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.20+ atoms to form distorted OLiV3 trigonal pyramids that share corners with seven OLiTi2V tetrahedra, a cornercorner with one OLiTiV2 trigonal pyramid, and an edgeedge with one OLiTiV2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.20+ atoms to form distorted OLiTiV2 tetrahedra that share corners with three OLiTiV2 tetrahedra, corners with two OLiV3 trigonal pyramids, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLiTiV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.20+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with four OLiTiV2 tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and edges with two OLiV3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.20+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+3.20+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLiTiV2 tetrahedra, corners with three OLiV3 trigonal pyramids, an edgeedge with one OLiTiV2 tetrahedra, and an edgeedge with one OLiTiV2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.20+ atoms.