U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(NiO2)2 by Materials Project
Abstract
Ca(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.17 Å) and one longer (2.18 Å) Ca–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2-more »
- Publication Date:
- Other Number(s):
- mvc-12096
- 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:
- 1318435
- DOI:
- https://doi.org/10.17188/1318435
Citation Formats
Materials Data on Ca(NiO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318435.
Materials Data on Ca(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318435
2020.
"Materials Data on Ca(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318435. https://www.osti.gov/servlets/purl/1318435. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1318435,
title = {Materials Data on Ca(NiO2)2 by Materials Project},
abstractNote = {Ca(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.17 Å) and one longer (2.18 Å) Ca–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra.},
doi = {10.17188/1318435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 04:00:00 UTC 2020},
month = {Mon Jul 20 04:00:00 UTC 2020}
}