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Title: Materials Data on La3FeSiS7 by Materials Project

Abstract

La3FeSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. Fe2+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Fe–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La+2.67+ and one Si4+ atom. In the third S2- site, S2- is bonded to four equivalent La+2.67+ and two equivalent Fe2+ atoms to form distorted SLa4Fe2 pentagonal pyramids that share corners with four equivalent SLa4Fe2 pentagonal pyramids, corners with four equivalent SLa3Si tetrahedra, and faces with six equivalent SLa4Fe2 pentagonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1211336
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; La3FeSiS7; Fe-La-S-Si
OSTI Identifier:
1680503
DOI:
https://doi.org/10.17188/1680503

Citation Formats

The Materials Project. Materials Data on La3FeSiS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680503.
The Materials Project. Materials Data on La3FeSiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1680503
The Materials Project. 2020. "Materials Data on La3FeSiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1680503. https://www.osti.gov/servlets/purl/1680503. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680503,
title = {Materials Data on La3FeSiS7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3FeSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. Fe2+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Fe–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La+2.67+ and one Si4+ atom. In the third S2- site, S2- is bonded to four equivalent La+2.67+ and two equivalent Fe2+ atoms to form distorted SLa4Fe2 pentagonal pyramids that share corners with four equivalent SLa4Fe2 pentagonal pyramids, corners with four equivalent SLa3Si tetrahedra, and faces with six equivalent SLa4Fe2 pentagonal pyramids.},
doi = {10.17188/1680503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}