Title: Materials Data on Li8(CoO2)5 by Materials Project

Abstract

Li8(CoO2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Li–O bond length. In the sixthmore » Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. There are five inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the third Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fourth Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fifth Co+2.40+ site, Co+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.40+ atoms. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with three OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with two equivalent OLi4Co2 octahedra, and edges with four OLi3Co2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–46°. In the fourth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with four OLi3Co2 trigonal bipyramids and edges with four OLi4Co2 octahedra. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with two equivalent OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with three equivalent OLi4Co2 octahedra, and edges with three OLi3Co2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with two OLi4Co2 octahedra, corners with three OLi3Co2 trigonal bipyramids, and edges with three OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with two OLi4Co2 octahedra, corners with three OLi3Co2 trigonal bipyramids, and edges with three OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with four OLi3Co2 trigonal bipyramids and edges with four OLi4Co2 octahedra. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with three OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with two equivalent OLi4Co2 octahedra, and edges with four OLi3Co2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with two equivalent OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with three equivalent OLi4Co2 octahedra, and edges with three OLi3Co2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°.« less

Authors:

The Materials Project

Publication Date:

2020-05-02

Other Number(s):

mp-1176858

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; Li8(CoO2)5; Co-Li-O

OSTI Identifier:

1662399

DOI:

https://doi.org/10.17188/1662399