DOI: 10.17188/1298804
title: Materials Data on Li4Ti4V4CoO18 by Materials Project

description: Li4Ti4V4CoO18 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. There are four 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 equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are two 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 VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.04 Å) and two longer (2.34 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.05 Å) and two longer (2.34 Å) Co–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2V3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom.