U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiSeS by Materials Project
Abstract
NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form NiSe3S3 octahedra that share corners with twelve equivalent NiSe3S3 octahedra, corners with three equivalent SeNi3S tetrahedra, and corners with three equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–Se bond lengths are 2.47 Å. All Ni–S bond lengths are 2.37 Å. Se2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SeNi3S tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SeNi3S tetrahedra, and corners with nine equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.32 Å. S2- is bonded to three equivalent Ni4+ and one Se2- atom to form distorted SNi3Se tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SNi3Se tetrahedra, and corners with nine equivalent SeNi3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1219948
- 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; NiSeS; Ni-S-Se
- OSTI Identifier:
- 1746657
- DOI:
- https://doi.org/10.17188/1746657
Citation Formats
The Materials Project. Materials Data on NiSeS by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746657.
The Materials Project. Materials Data on NiSeS by Materials Project. United States. doi:https://doi.org/10.17188/1746657
The Materials Project. 2020.
"Materials Data on NiSeS by Materials Project". United States. doi:https://doi.org/10.17188/1746657. https://www.osti.gov/servlets/purl/1746657. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746657,
title = {Materials Data on NiSeS by Materials Project},
author = {The Materials Project},
abstractNote = {NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form NiSe3S3 octahedra that share corners with twelve equivalent NiSe3S3 octahedra, corners with three equivalent SeNi3S tetrahedra, and corners with three equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–Se bond lengths are 2.47 Å. All Ni–S bond lengths are 2.37 Å. Se2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SeNi3S tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SeNi3S tetrahedra, and corners with nine equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.32 Å. S2- is bonded to three equivalent Ni4+ and one Se2- atom to form distorted SNi3Se tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SNi3Se tetrahedra, and corners with nine equivalent SeNi3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.},
doi = {10.17188/1746657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}