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}
}