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Title: Materials Data on Sr(FeS2)2 by Materials Project

Abstract

Sr(FeS2)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. Inmore » the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-530391
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; Sr(FeS2)2; Fe-S-Sr
OSTI Identifier:
1263227
DOI:
https://doi.org/10.17188/1263227

Citation Formats

The Materials Project. Materials Data on Sr(FeS2)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1263227.
The Materials Project. Materials Data on Sr(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1263227
The Materials Project. 2017. "Materials Data on Sr(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1263227. https://www.osti.gov/servlets/purl/1263227. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1263227,
title = {Materials Data on Sr(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr(FeS2)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Fe3+ atoms.},
doi = {10.17188/1263227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}