U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(NiO2)2 by Materials Project
Abstract
Ca(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.97–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12653
- 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:
- 1318615
- DOI:
- https://doi.org/10.17188/1318615
Citation Formats
The Materials Project. Materials Data on Ca(NiO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318615.
The Materials Project. Materials Data on Ca(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318615
The Materials Project. 2020.
"Materials Data on Ca(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318615. https://www.osti.gov/servlets/purl/1318615. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1318615,
title = {Materials Data on Ca(NiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.97–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ni3+ atoms.},
doi = {10.17188/1318615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}