U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2Zn2S5 by Materials Project
Abstract
Zn2Al2S5 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, 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 (2.28 Å) and one longer (2.55 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.25 Å) and three longer (2.37 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 six ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.53 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1096787
- 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; Al2Zn2S5; Al-S-Zn
- OSTI Identifier:
- 1730183
- DOI:
- https://doi.org/10.17188/1730183
Citation Formats
The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1730183.
The Materials Project. Materials Data on Al2Zn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1730183
The Materials Project. 2020.
"Materials Data on Al2Zn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1730183. https://www.osti.gov/servlets/purl/1730183. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1730183,
title = {Materials Data on Al2Zn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2Al2S5 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, 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 (2.28 Å) and one longer (2.55 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.25 Å) and three longer (2.37 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 six ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.53 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 ZnS4 tetrahedra and corners with six equivalent AlS4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.30 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with six SAlZn3 tetrahedra, corners with six equivalent SAl3Zn trigonal pyramids, and edges with three equivalent SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing SAl3Zn tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form SAlZn3 tetrahedra that share corners with six equivalent SAlZn3 tetrahedra and corners with three equivalent SAl3Zn trigonal pyramids.},
doi = {10.17188/1730183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}