DOI: 10.17188/1752671
title: Materials Data on Li4Ti2V3Co3O16 by Materials Project

description: Li4Ti2V3Co3O16 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 TiO6 octahedra, corners with four CoO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two VO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.82–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four VO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.88–2.14 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.87–2.15 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.80–2.10 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.02–2.13 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 Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co2+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with three OLiVCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiVCo tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Co2+ atoms to form OLiVCo2 tetrahedra that share corners with four OLiTiCo2 tetrahedra and corners with two equivalent OLiTiVCo trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Co2+ atom to form OLiV2Co tetrahedra that share corners with two equivalent OLiTiVCo tetrahedra and corners with two equivalent OLiTiV2 trigonal pyramids. 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 Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with three OLiTiCo2 tetrahedra, a cornercorner with one OLiTiVCo trigonal pyramid, an edgeedge with one OLiTiCo2 tetrahedra, and an edgeedge with one OLiTiVCo trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo trigonal pyramids that share corners with four OLiTiCo2 tetrahedra and edges with two OLiTiVCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co2+ atoms. In the tenth 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 eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom to form distorted OLiTiVCo tetrahedra that share corners with two equivalent OLiV2Co tetrahedra, a cornercorner with one OLiTiV2 trigonal pyramid, and an edgeedge with one OLiTiV2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+4.67+ atoms to form distorted OLiTiV2 trigonal pyramids that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiTiVCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+4.67+, and one Co2+ atom.