DOI: 10.17188/1304600
title: Materials Data on Li4Ti3V3(CuO8)2 by Materials Project

description: Li4Ti3V3(CuO8)2 is Hausmannite-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 three equivalent CuO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–O bond distances ranging from 1.96–2.06 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 1.81–1.97 Å. In the third 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 1.81–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.93–2.04 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 CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.84–2.14 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.88–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 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 49–57°. There are a spread of Cu–O bond distances ranging from 1.98–2.41 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+, one V+4.67+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+4.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+4.67+ atom to form distorted OLiTi2V tetrahedra that share corners with four OLiTiVCu tetrahedra and a cornercorner with one OLiV2Cu trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+4.67+ atoms to form a mixture of distorted edge and corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom to form distorted OLiTiVCu tetrahedra that share corners with three OLiTi2V tetrahedra, a cornercorner with one OLiV2Cu trigonal pyramid, and an edgeedge with one OLiTiVCu tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom to form OLiTiVCu tetrahedra that share corners with three OLiTi2V tetrahedra, a cornercorner with one OLiV2Cu trigonal pyramid, and an edgeedge with one OLiTiVCu tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Cu1+ atom to form distorted OLiV2Cu trigonal pyramids that share corners with five OLiTi2V tetrahedra and an edgeedge with one OLiTiV2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Cu1+ atom to form OLiV2Cu tetrahedra that share corners with two equivalent OLiTiV2 tetrahedra and corners with two equivalent OLiV2Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Cu1+ atom.