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Title: Materials Data on Na2NiO2 by Materials Project

Abstract

Na2NiO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.33 Å) and three longer (2.55 Å) Na–O bond lengths. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 54°.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1193461
Report Number(s):
mp-18765
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na2NiO2; Na-Ni-O

Citation Formats

The Materials Project. Materials Data on Na2NiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193461.
The Materials Project. Materials Data on Na2NiO2 by Materials Project. United States. https://doi.org/10.17188/1193461
The Materials Project. 2020. "Materials Data on Na2NiO2 by Materials Project". United States. https://doi.org/10.17188/1193461. https://www.osti.gov/servlets/purl/1193461.
@article{osti_1193461,
title = {Materials Data on Na2NiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2NiO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.33 Å) and three longer (2.55 Å) Na–O bond lengths. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 54°.},
doi = {10.17188/1193461},
url = {https://www.osti.gov/biblio/1193461}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Apr 24 00:00:00 EDT 2020},
month = {Fri Apr 24 00:00:00 EDT 2020}
}