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Title: Materials Data on La4Fe(SbS5)2 by Materials Project

Abstract

La4FeSb2S10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four 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 2.94–3.07 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 2.92–3.06 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.10–3.32 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.08–3.32 Å. Fe2+ is bonded in a tetrahedral geometry to four S2- atoms. All Fe–S bond lengths are 2.27 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.81 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There aremore » a spread of Sb–S bond distances ranging from 2.49–3.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ and one Sb3+ atom to form distorted corner-sharing SLa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to three La3+ and three Sb3+ atoms to form distorted corner-sharing SLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1203562
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; La4Fe(SbS5)2; Fe-La-S-Sb
OSTI Identifier:
1753918
DOI:
https://doi.org/10.17188/1753918

Citation Formats

The Materials Project. Materials Data on La4Fe(SbS5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753918.
The Materials Project. Materials Data on La4Fe(SbS5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753918
The Materials Project. 2020. "Materials Data on La4Fe(SbS5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753918. https://www.osti.gov/servlets/purl/1753918. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753918,
title = {Materials Data on La4Fe(SbS5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La4FeSb2S10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four 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 2.94–3.07 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 2.92–3.06 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.10–3.32 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.08–3.32 Å. Fe2+ is bonded in a tetrahedral geometry to four S2- atoms. All Fe–S bond lengths are 2.27 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.81 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ and one Sb3+ atom to form distorted corner-sharing SLa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to three La3+ and three Sb3+ atoms to form distorted corner-sharing SLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom.},
doi = {10.17188/1753918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}