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Title: Materials Data on Fe2S by Materials Project

Abstract

FeFeS crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.62 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.32 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.23 Å) and two longer (2.29 Å) Fe–S bond lengths. In the seventh Fe site, Fe ismore » bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.28 Å) and two longer (2.37 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.24 Å) and one longer (2.34 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.32–2.48 Å. In the twelfth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.16–2.20 Å. In the thirteenth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.22 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent S atoms. There are a spread of Fe–S bond distances ranging from 2.34–2.60 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the third S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to eight Fe atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684641
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; Fe2S; Fe-S
OSTI Identifier:
1283942
DOI:
10.17188/1283942

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283942.
Persson, Kristin, & Project, Materials. Materials Data on Fe2S by Materials Project. United States. doi:10.17188/1283942.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2S by Materials Project". United States. doi:10.17188/1283942. https://www.osti.gov/servlets/purl/1283942. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283942,
title = {Materials Data on Fe2S by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeFeS crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.62 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.32 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.23 Å) and two longer (2.29 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.28 Å) and two longer (2.37 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.24 Å) and one longer (2.34 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.32–2.48 Å. In the twelfth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.16–2.20 Å. In the thirteenth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.22 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent S atoms. There are a spread of Fe–S bond distances ranging from 2.34–2.60 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the third S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to eight Fe atoms.},
doi = {10.17188/1283942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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