Materials Data on CuNi3O4 by Materials Project
Abstract
Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.11 Å) and two longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.17 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-761415
- 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; CuNi3O4; Cu-Ni-O
- OSTI Identifier:
- 1291910
- DOI:
- https://doi.org/10.17188/1291910
Citation Formats
The Materials Project. Materials Data on CuNi3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291910.
The Materials Project. Materials Data on CuNi3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1291910
The Materials Project. 2020.
"Materials Data on CuNi3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1291910. https://www.osti.gov/servlets/purl/1291910. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1291910,
title = {Materials Data on CuNi3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.11 Å) and two longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.17 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni2+ and one Cu2+ atom to form a mixture of corner and edge-sharing OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Cu2+ atoms to form OCu2Ni4 octahedra that share corners with six equivalent OCu2Ni4 octahedra and edges with twelve OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1291910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}