U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiO2 by Materials Project
Abstract
NiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Ni–O bond length. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the fifth Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the sixth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share amore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5627
- 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; NiO2; Ni-O
- OSTI Identifier:
- 1321464
- DOI:
- https://doi.org/10.17188/1321464
Citation Formats
The Materials Project. Materials Data on NiO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321464.
The Materials Project. Materials Data on NiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321464
The Materials Project. 2020.
"Materials Data on NiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321464. https://www.osti.gov/servlets/purl/1321464. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1321464,
title = {Materials Data on NiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Ni–O bond length. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the fifth Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the sixth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the seventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the eighth Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the ninth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the tenth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the eleventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the twelfth Ni4+ site, Ni4+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.87 Å) and one longer (2.01 Å) Ni–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms.},
doi = {10.17188/1321464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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