U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si2NiSe4 by Materials Project
Abstract
NiSi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six Se+0.50- atoms to form NiSe6 octahedra that share corners with twelve equivalent SiSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent SiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are four shorter (2.41 Å) and two longer (2.91 Å) Ni–Se bond lengths. Si is bonded to six Se+0.50- atoms to form SiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent SiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–Se bond distances ranging from 2.46–2.72 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+ and three equivalent Si atoms.
- Publication Date:
- Other Number(s):
- mp-1025341
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ni-Se-Si; Si2NiSe4; crystal structure
- OSTI Identifier:
- 1355363
- DOI:
- https://doi.org/10.17188/1355363
Citation Formats
Materials Data on Si2NiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355363.
Materials Data on Si2NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1355363
2020.
"Materials Data on Si2NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1355363. https://www.osti.gov/servlets/purl/1355363. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1355363,
title = {Materials Data on Si2NiSe4 by Materials Project},
abstractNote = {NiSi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six Se+0.50- atoms to form NiSe6 octahedra that share corners with twelve equivalent SiSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent SiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are four shorter (2.41 Å) and two longer (2.91 Å) Ni–Se bond lengths. Si is bonded to six Se+0.50- atoms to form SiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent SiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–Se bond distances ranging from 2.46–2.72 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+ and three equivalent Si atoms.},
doi = {10.17188/1355363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}