Materials Data on Ni5O4 by Materials Project
Abstract
Ni5O4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, edges with twelve equivalent NiO6 octahedra, and a faceface with one NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni–O bond lengths. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four equivalent O2- atoms to form a mixture of corner and face-sharing NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ni–O bond lengths are 2.15 Å. O2- is bonded in a 7-coordinate geometry to seven Ni+1.60+ atoms.
- Publication Date:
- Other Number(s):
- mp-1094094
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ni5O4; Ni-O
- OSTI Identifier:
- 1662954
- DOI:
- https://doi.org/10.17188/1662954
Citation Formats
The Materials Project. Materials Data on Ni5O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662954.
The Materials Project. Materials Data on Ni5O4 by Materials Project. United States. doi:https://doi.org/10.17188/1662954
The Materials Project. 2020.
"Materials Data on Ni5O4 by Materials Project". United States. doi:https://doi.org/10.17188/1662954. https://www.osti.gov/servlets/purl/1662954. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1662954,
title = {Materials Data on Ni5O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni5O4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, edges with twelve equivalent NiO6 octahedra, and a faceface with one NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni–O bond lengths. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four equivalent O2- atoms to form a mixture of corner and face-sharing NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ni–O bond lengths are 2.15 Å. O2- is bonded in a 7-coordinate geometry to seven Ni+1.60+ atoms.},
doi = {10.17188/1662954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}