U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn(GaS2)2 by Materials Project
Abstract
ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. 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 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1094008
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ga-S-Zn; Zn(GaS2)2
- OSTI Identifier:
- 1679178
- DOI:
- https://doi.org/10.17188/1679178
Citation Formats
Materials Data on Zn(GaS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679178.
Materials Data on Zn(GaS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679178
2020.
"Materials Data on Zn(GaS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679178. https://www.osti.gov/servlets/purl/1679178. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1679178,
title = {Materials Data on Zn(GaS2)2 by Materials Project},
abstractNote = {ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. 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 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.},
doi = {10.17188/1679178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}