Title: Materials Data on Li20Co21O40 by Materials Project

Abstract

Li20Co21O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spreadmore » of Li–O bond distances ranging from 1.89–2.51 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.60 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.60 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the seventeenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.57 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the eighth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the sixteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventeenth Co site, Co is bonded to four O atoms to form distorted corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahed« less

Authors:

The Materials Project

Publication Date:

Thu Jun 04 00:00:00 EDT 2020

Other Number(s):

mp-705640

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; Li20Co21O40; Co-Li-O

OSTI Identifier:

1286033

DOI:

https://doi.org/10.17188/1286033