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Title: Materials Data on CrInNiS4 by Materials Project

Abstract

NiInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.25 Å) and two longer (2.29 Å) Ni–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ni2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to twomore » equivalent Cr3+, one Ni2+, and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1226434
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CrInNiS4; Cr-In-Ni-S
OSTI Identifier:
1752659
DOI:
https://doi.org/10.17188/1752659

Citation Formats

The Materials Project. Materials Data on CrInNiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752659.
The Materials Project. Materials Data on CrInNiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1752659
The Materials Project. 2020. "Materials Data on CrInNiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1752659. https://www.osti.gov/servlets/purl/1752659. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1752659,
title = {Materials Data on CrInNiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.25 Å) and two longer (2.29 Å) Ni–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ni2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Ni2+, and one In3+ atom.},
doi = {10.17188/1752659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}