Materials Data on Fe4NiSe10 by Materials Project
Abstract
Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedralmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225243
- 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; Fe4NiSe10; Fe-Ni-Se
- OSTI Identifier:
- 1705292
- DOI:
- https://doi.org/10.17188/1705292
Citation Formats
The Materials Project. Materials Data on Fe4NiSe10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705292.
The Materials Project. Materials Data on Fe4NiSe10 by Materials Project. United States. doi:https://doi.org/10.17188/1705292
The Materials Project. 2020.
"Materials Data on Fe4NiSe10 by Materials Project". United States. doi:https://doi.org/10.17188/1705292. https://www.osti.gov/servlets/purl/1705292. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705292,
title = {Materials Data on Fe4NiSe10 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–Se bond distances ranging from 2.37–2.39 Å. In the fifth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–Se bond lengths. Ni2+ is bonded to six Se+1.40- atoms to form NiSe6 octahedra that share corners with eight FeSe6 octahedra and edges with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.42 Å) and five longer (2.43 Å) Ni–Se bond lengths. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.},
doi = {10.17188/1705292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}