DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zn(NiS2)4 by Materials Project

Abstract

Zn(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.34 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.29 Å) Ni–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mvc-11273
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; Zn(NiS2)4; Ni-S-Zn
OSTI Identifier:
1339715
DOI:
https://doi.org/10.17188/1339715

Citation Formats

The Materials Project. Materials Data on Zn(NiS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1339715.
The Materials Project. Materials Data on Zn(NiS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1339715
The Materials Project. 2020. "Materials Data on Zn(NiS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1339715. https://www.osti.gov/servlets/purl/1339715. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1339715,
title = {Materials Data on Zn(NiS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.34 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.29 Å) Ni–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.},
doi = {10.17188/1339715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}