Materials Data on Ga2NiS4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284908
- Report Number(s):
- mp-6959
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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