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Title: Materials Data on La2Fe2S5 by Materials Project

Abstract

La2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.11 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.32–2.78 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.48–2.67 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and three Fe2+ atoms. In the second S2- site,more » S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-2995
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; La2Fe2S5; Fe-La-S
OSTI Identifier:
1204382
DOI:
https://doi.org/10.17188/1204382

Citation Formats

The Materials Project. Materials Data on La2Fe2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204382.
The Materials Project. Materials Data on La2Fe2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1204382
The Materials Project. 2020. "Materials Data on La2Fe2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1204382. https://www.osti.gov/servlets/purl/1204382. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204382,
title = {Materials Data on La2Fe2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.11 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.32–2.78 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.48–2.67 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and three Fe2+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms.},
doi = {10.17188/1204382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}