Title: Materials Data on Li5Ti4Co3O16 by Materials Project

Abstract

Li5Ti4Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, andmore » edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.74–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.73–1.92 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.76–1.87 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 1.78–1.91 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted edge-sharing OLiTi2Co tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the ninth O2- site, O2- is bonded to three Ti4+ and one Co+3.67+ atom to form distorted OTi3Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted corner-sharing OLiTi2Co tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra and edges with two OLi2Ti2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, on« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-769510

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li5Ti4Co3O16; Co-Li-O-Ti

OSTI Identifier:

1298833

DOI:

https://doi.org/10.17188/1298833