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Title: Materials Data on Na(NiO2)2 by Materials Project

Abstract

Na(NiO2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.44 Å) Na–O bond lengths. There are three inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.98 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that sharemore » corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-764934
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; Na(NiO2)2; Na-Ni-O
OSTI Identifier:
1295462
DOI:
https://doi.org/10.17188/1295462

Citation Formats

The Materials Project. Materials Data on Na(NiO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295462.
The Materials Project. Materials Data on Na(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295462
The Materials Project. 2020. "Materials Data on Na(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295462. https://www.osti.gov/servlets/purl/1295462. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1295462,
title = {Materials Data on Na(NiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(NiO2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.44 Å) Na–O bond lengths. There are three inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.98 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid.},
doi = {10.17188/1295462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}