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

Abstract

NiOCaONiO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nickel dihydroxide molecules and one NiOCaO sheet oriented in the (0, 1, -1) direction. In the NiOCaO sheet, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.40–2.43 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Ni3+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-12187
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; Ca(NiO2)2; Ca-Ni-O
OSTI Identifier:
1318477
DOI:
https://doi.org/10.17188/1318477

Citation Formats

The Materials Project. Materials Data on Ca(NiO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318477.
The Materials Project. Materials Data on Ca(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318477
The Materials Project. 2020. "Materials Data on Ca(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318477. https://www.osti.gov/servlets/purl/1318477. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318477,
title = {Materials Data on Ca(NiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiOCaONiO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nickel dihydroxide molecules and one NiOCaO sheet oriented in the (0, 1, -1) direction. In the NiOCaO sheet, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.40–2.43 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Ni3+ atom.},
doi = {10.17188/1318477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}