U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2ZnS4 by Materials Project
Abstract
ZnAl2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.57 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1096818
- 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; Al2ZnS4; Al-S-Zn
- OSTI Identifier:
- 1751071
- DOI:
- https://doi.org/10.17188/1751071
Citation Formats
The Materials Project. Materials Data on Al2ZnS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751071.
The Materials Project. Materials Data on Al2ZnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1751071
The Materials Project. 2020.
"Materials Data on Al2ZnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1751071. https://www.osti.gov/servlets/purl/1751071. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751071,
title = {Materials Data on Al2ZnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnAl2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.57 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.},
doi = {10.17188/1751071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}