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Title: Materials Data on Na3(NiO2)2 by Materials Project

Abstract

Na3(NiO2)2 crystallizes in the orthorhombic Cmcm 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 equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.84 Å. O2- is bonded to four Na1+ and two Ni+2.50+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.

Authors:
Publication Date:
Other Number(s):
mp-764056
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3(NiO2)2; Na-Ni-O
OSTI Identifier:
1294311
DOI:
https://doi.org/10.17188/1294311

Citation Formats

The Materials Project. Materials Data on Na3(NiO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294311.
The Materials Project. Materials Data on Na3(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1294311
The Materials Project. 2020. "Materials Data on Na3(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1294311. https://www.osti.gov/servlets/purl/1294311. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1294311,
title = {Materials Data on Na3(NiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(NiO2)2 crystallizes in the orthorhombic Cmcm 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 equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.84 Å. O2- is bonded to four Na1+ and two Ni+2.50+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.},
doi = {10.17188/1294311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}