Materials Data on FeNiSe4 by Materials Project
Abstract
FeNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Se+1.75- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–Se bond distances ranging from 2.37–2.41 Å. Ni4+ is bonded to six Se+1.75- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are four shorter (2.46 Å) and two longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ni4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224875
- 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; FeNiSe4; Fe-Ni-Se
- OSTI Identifier:
- 1734350
- DOI:
- https://doi.org/10.17188/1734350
Citation Formats
The Materials Project. Materials Data on FeNiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734350.
The Materials Project. Materials Data on FeNiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1734350
The Materials Project. 2020.
"Materials Data on FeNiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1734350. https://www.osti.gov/servlets/purl/1734350. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734350,
title = {Materials Data on FeNiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Se+1.75- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–Se bond distances ranging from 2.37–2.41 Å. Ni4+ is bonded to six Se+1.75- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are four shorter (2.46 Å) and two longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ni4+ atom.},
doi = {10.17188/1734350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}