Title: Materials Data on Li10Co4O9 by Materials Project

Abstract

Li10Co4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with seven LiO4 trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with six LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with five LiO4 trigonal pyramids, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six LiO4 trigonal pyramids, an edgeedgemore » with one LiO5 trigonal bipyramid, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with five LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with six LiO4 trigonal pyramids, edges with two equivalent LiO5 trigonal bipyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with seven LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the second Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the third Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the fourth Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded to four Li1+ and two Co2+ atoms to form OLi4Co2 octahedra that share corners with six OLi5Co octahedra and edges with four OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. In the third O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share corners with nine OLi4Co2 octahedra, an edgeedge with one OLi5Co octahedra, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. In the fourth O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share corners with five OLi5Co octahedra, edges with four OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 41–56°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co2+ atoms to form distorted OLi4Co2 octahedra that share corners with five OLi5Co octahedra, edges with four OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 49–61°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co2+ atoms to form distorted OLi4Co2 octahedra that share corners with five OLi5Co octahedra, edges with four OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 37–59°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share corners with nine OLi4Co2 octahedra, edges with three OLi5Co octahedra, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with four OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share corners with nine OLi4Co2 octahedra, edges with three OLi5Co octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 37–60°.« less

Authors:

The Materials Project

Publication Date:

Mon Aug 03 00:00:00 EDT 2020

Other Number(s):

mp-773128

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; Li10Co4O9; Co-Li-O

OSTI Identifier:

1301603

DOI:

https://doi.org/10.17188/1301603