Materials Data on Ni3Se4 by Materials Project
Abstract
Ni3Se4 is Hausmannite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four Se2- atoms to form corner-sharing NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–Se bond lengths are 2.32 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1120781
- 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; Ni3Se4; Ni-Se
- OSTI Identifier:
- 1746287
- DOI:
- https://doi.org/10.17188/1746287
Citation Formats
The Materials Project. Materials Data on Ni3Se4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746287.
The Materials Project. Materials Data on Ni3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1746287
The Materials Project. 2020.
"Materials Data on Ni3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1746287. https://www.osti.gov/servlets/purl/1746287. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746287,
title = {Materials Data on Ni3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Se4 is Hausmannite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four Se2- atoms to form corner-sharing NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–Se bond lengths are 2.32 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids.},
doi = {10.17188/1746287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}