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Title: Materials Data on ZnFe(Mo3S4)4 by Materials Project

Abstract

FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to fourmore » Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1216285
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnFe(Mo3S4)4; Fe-Mo-S-Zn
OSTI Identifier:
1685335
DOI:
https://doi.org/10.17188/1685335

Citation Formats

The Materials Project. Materials Data on ZnFe(Mo3S4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685335.
The Materials Project. Materials Data on ZnFe(Mo3S4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685335
The Materials Project. 2020. "Materials Data on ZnFe(Mo3S4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685335. https://www.osti.gov/servlets/purl/1685335. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685335,
title = {Materials Data on ZnFe(Mo3S4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.},
doi = {10.17188/1685335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}