DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZnFe2S5 by Materials Project

Abstract

Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atomsmore » to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-134
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; ZnFe2S5; Fe-S-Zn
OSTI Identifier:
1318874
DOI:
https://doi.org/10.17188/1318874

Citation Formats

The Materials Project. Materials Data on ZnFe2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318874.
The Materials Project. Materials Data on ZnFe2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1318874
The Materials Project. 2020. "Materials Data on ZnFe2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1318874. https://www.osti.gov/servlets/purl/1318874. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318874,
title = {Materials Data on ZnFe2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1318874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}