U.S. Department of EnergyOffice of Scientific and Technical Information
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 distorted 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.
- Publication Date:
- Other Number(s):
- mvc-15332
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca(NiO2)2; Ca-Ni-O; crystal structure
- OSTI Identifier:
- 1319430
- DOI:
- https://doi.org/10.17188/1319430
Citation Formats
Materials Data on Ca(NiO2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1319430.
Materials Data on Ca(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319430
2014.
"Materials Data on Ca(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319430. https://www.osti.gov/servlets/purl/1319430. Pub date:Wed Jan 22 23:00:00 EST 2014
@article{osti_1319430,
title = {Materials Data on Ca(NiO2)2 by 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 distorted 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 = {10.17188/1319430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jan 22 23:00:00 EST 2014},
month = {Wed Jan 22 23:00:00 EST 2014}
}