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Title: Materials Data on La3GaFeS7 by Materials Project

Abstract

La3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.61 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the thirdmore » S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192172
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; La3GaFeS7; Fe-Ga-La-S
OSTI Identifier:
1705813
DOI:
https://doi.org/10.17188/1705813

Citation Formats

The Materials Project. Materials Data on La3GaFeS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705813.
The Materials Project. Materials Data on La3GaFeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1705813
The Materials Project. 2020. "Materials Data on La3GaFeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1705813. https://www.osti.gov/servlets/purl/1705813. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705813,
title = {Materials Data on La3GaFeS7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.46 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.61 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.},
doi = {10.17188/1705813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}