U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr8Co3NiS16 by Materials Project
Abstract
Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.18 Å) and two longer (2.19more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226110
- 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; Cr8Co3NiS16; Co-Cr-Ni-S
- OSTI Identifier:
- 1751282
- DOI:
- https://doi.org/10.17188/1751282
Citation Formats
The Materials Project. Materials Data on Cr8Co3NiS16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751282.
The Materials Project. Materials Data on Cr8Co3NiS16 by Materials Project. United States. doi:https://doi.org/10.17188/1751282
The Materials Project. 2020.
"Materials Data on Cr8Co3NiS16 by Materials Project". United States. doi:https://doi.org/10.17188/1751282. https://www.osti.gov/servlets/purl/1751282. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1751282,
title = {Materials Data on Cr8Co3NiS16 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.18 Å) and two longer (2.19 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–S bond lengths are 2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.},
doi = {10.17188/1751282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}