U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeCo16NiS16 by Materials Project
Abstract
FeCo16NiS16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twenty-four CoS4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Fe–S bond lengths. There are two inequivalent Co+1.75+ sites. In the first Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent NiS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–S bond distances ranging from 2.11–2.22 Å. In the second Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent FeS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–S bond distances ranging from 2.11–2.21 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twenty-four CoS4 tetrahedra. All Ni–S bond lengths are 2.39 Å. Theremore »
- Publication Date:
- Other Number(s):
- mp-1225063
- 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; Co-Fe-Ni-S; FeCo16NiS16; crystal structure
- OSTI Identifier:
- 1694866
- DOI:
- https://doi.org/10.17188/1694866
Citation Formats
Materials Data on FeCo16NiS16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1694866.
Materials Data on FeCo16NiS16 by Materials Project. United States. doi:https://doi.org/10.17188/1694866
2020.
"Materials Data on FeCo16NiS16 by Materials Project". United States. doi:https://doi.org/10.17188/1694866. https://www.osti.gov/servlets/purl/1694866. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1694866,
title = {Materials Data on FeCo16NiS16 by Materials Project},
abstractNote = {FeCo16NiS16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twenty-four CoS4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Fe–S bond lengths. There are two inequivalent Co+1.75+ sites. In the first Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent NiS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–S bond distances ranging from 2.11–2.22 Å. In the second Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent FeS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–S bond distances ranging from 2.11–2.21 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twenty-four CoS4 tetrahedra. All Ni–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four equivalent Co+1.75+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Co+1.75+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four equivalent Co+1.75+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Co+1.75+ and one Ni2+ atom. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Co+1.75+ atoms.},
doi = {10.17188/1694866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}