Materials Data on Zn2Ga2S5 by Materials Project
Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners with six equivalent SZn3Ga tetrahedra, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third 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:
- 1665689
- Report Number(s):
- mp-1093997
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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