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

Title: Materials Data on Ga2NiS4 by Materials Project

Abstract

NiGa2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NiGa2S4 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.41 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.23 Å) and three longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SGaNi3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-6959
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; Ga2NiS4; Ga-Ni-S
OSTI Identifier:
1284908
DOI:
https://doi.org/10.17188/1284908

Citation Formats

The Materials Project. Materials Data on Ga2NiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284908.
The Materials Project. Materials Data on Ga2NiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1284908
The Materials Project. 2020. "Materials Data on Ga2NiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1284908. https://www.osti.gov/servlets/purl/1284908. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284908,
title = {Materials Data on Ga2NiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiGa2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NiGa2S4 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.41 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.23 Å) and three longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SGaNi3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.},
doi = {10.17188/1284908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}