Materials Data on Zn2FeS3 by Materials Project
Abstract
FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. 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 six FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent S2- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215640
- 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; Zn2FeS3; Fe-S-Zn
- OSTI Identifier:
- 1685528
- DOI:
- https://doi.org/10.17188/1685528
Citation Formats
The Materials Project. Materials Data on Zn2FeS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685528.
The Materials Project. Materials Data on Zn2FeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1685528
The Materials Project. 2020.
"Materials Data on Zn2FeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1685528. https://www.osti.gov/servlets/purl/1685528. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685528,
title = {Materials Data on Zn2FeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. 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 six FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to two Fe2+ and two Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra.},
doi = {10.17188/1685528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}