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Title: Materials Data on FePS3 by Materials Project

Abstract

FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.

Publication Date:
Other Number(s):
mp-5864
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; FePS3; Fe-P-S
OSTI Identifier:
1268358
DOI:
10.17188/1268358

Citation Formats

The Materials Project. Materials Data on FePS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268358.
The Materials Project. Materials Data on FePS3 by Materials Project. United States. doi:10.17188/1268358.
The Materials Project. 2020. "Materials Data on FePS3 by Materials Project". United States. doi:10.17188/1268358. https://www.osti.gov/servlets/purl/1268358. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268358,
title = {Materials Data on FePS3 by Materials Project},
author = {The Materials Project},
abstractNote = {FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.},
doi = {10.17188/1268358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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