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Title: Materials Data on Li2(NiO2)3 by Materials Project

Abstract

Li2(NiO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the third Ni+3.33+more » site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-773252
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; Li2(NiO2)3; Li-Ni-O
OSTI Identifier:
1301718
DOI:
10.17188/1301718

Citation Formats

The Materials Project. Materials Data on Li2(NiO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301718.
The Materials Project. Materials Data on Li2(NiO2)3 by Materials Project. United States. doi:10.17188/1301718.
The Materials Project. 2020. "Materials Data on Li2(NiO2)3 by Materials Project". United States. doi:10.17188/1301718. https://www.osti.gov/servlets/purl/1301718. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301718,
title = {Materials Data on Li2(NiO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2(NiO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids.},
doi = {10.17188/1301718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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