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Title: Materials Data on FeBiSbS4 by Materials Project

Abstract

FeBiSbS4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.36 Å. Bi3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.23 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.58–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+, two equivalent Bi3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-601716
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; FeBiSbS4; Bi-Fe-S-Sb
OSTI Identifier:
1272715
DOI:
10.17188/1272715

Citation Formats

The Materials Project. Materials Data on FeBiSbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272715.
The Materials Project. Materials Data on FeBiSbS4 by Materials Project. United States. doi:10.17188/1272715.
The Materials Project. 2020. "Materials Data on FeBiSbS4 by Materials Project". United States. doi:10.17188/1272715. https://www.osti.gov/servlets/purl/1272715. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1272715,
title = {Materials Data on FeBiSbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeBiSbS4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.36 Å. Bi3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.23 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.58–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+, two equivalent Bi3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1272715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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