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Title: Materials Data on Li3Co(NiO3)2 by Materials Project

Abstract

Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.09 Å) and three longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.14 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.99 Å. Ni3+ is bonded to six O2- atomsmore » to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.« less

Publication Date:
Other Number(s):
mp-1222524
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; Li3Co(NiO3)2; Co-Li-Ni-O
OSTI Identifier:
1753928
DOI:
https://doi.org/10.17188/1753928

Citation Formats

The Materials Project. Materials Data on Li3Co(NiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753928.
The Materials Project. Materials Data on Li3Co(NiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753928
The Materials Project. 2020. "Materials Data on Li3Co(NiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753928. https://www.osti.gov/servlets/purl/1753928. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753928,
title = {Materials Data on Li3Co(NiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Co(NiO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.09 Å) and three longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.14 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.99 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1753928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}