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Title: Materials Data on Li9Cr12Co7O48 by Materials Project

Abstract

Li9Cr12Co7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There aremore » a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are seven inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the third Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. In the fourth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fifth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the sixth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the seventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Co+2.14+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Co+2.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. I« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-773157
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li9Cr12Co7O48; Co-Cr-Li-O
OSTI Identifier:
1301618
DOI:
10.17188/1301618

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li9Cr12Co7O48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301618.
Persson, Kristin, & Project, Materials. Materials Data on Li9Cr12Co7O48 by Materials Project. United States. doi:10.17188/1301618.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li9Cr12Co7O48 by Materials Project". United States. doi:10.17188/1301618. https://www.osti.gov/servlets/purl/1301618. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301618,
title = {Materials Data on Li9Cr12Co7O48 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li9Cr12Co7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are seven inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the third Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. In the fourth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fifth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the sixth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the seventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Co+2.14+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Co+2.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. I},
doi = {10.17188/1301618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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