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Title: Materials Data on Li5CoO4 by Materials Project

Abstract

Li5CoO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO4 tetrahedra, edges with four LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, an edgeedge with one CoO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share cornersmore » with four equivalent LiO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. Co3+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Co3+ atom.« less

Publication Date:
Other Number(s):
mp-773454
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; Li5CoO4; Co-Li-O
OSTI Identifier:
1301884
DOI:
10.17188/1301884

Citation Formats

The Materials Project. Materials Data on Li5CoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301884.
The Materials Project. Materials Data on Li5CoO4 by Materials Project. United States. doi:10.17188/1301884.
The Materials Project. 2020. "Materials Data on Li5CoO4 by Materials Project". United States. doi:10.17188/1301884. https://www.osti.gov/servlets/purl/1301884. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301884,
title = {Materials Data on Li5CoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5CoO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO4 tetrahedra, edges with four LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, an edgeedge with one CoO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. Co3+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Co3+ atom.},
doi = {10.17188/1301884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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