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Title: Materials Data on In2NiS4 by Materials Project

Abstract

NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.37 Å) and four longer (2.42 Å) Ni–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are two shorter (2.54 Å) and two longer (2.55 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ni2+ and two In3+ atoms to form a mixture of distortedmore » corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three In3+ atoms.« less

Publication Date:
Other Number(s):
mp-674493
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; In2NiS4; In-Ni-S
OSTI Identifier:
1282505
DOI:
10.17188/1282505

Citation Formats

The Materials Project. Materials Data on In2NiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282505.
The Materials Project. Materials Data on In2NiS4 by Materials Project. United States. doi:10.17188/1282505.
The Materials Project. 2020. "Materials Data on In2NiS4 by Materials Project". United States. doi:10.17188/1282505. https://www.osti.gov/servlets/purl/1282505. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282505,
title = {Materials Data on In2NiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.37 Å) and four longer (2.42 Å) Ni–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are two shorter (2.54 Å) and two longer (2.55 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ni2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three In3+ atoms.},
doi = {10.17188/1282505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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