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Title: Materials Data on BaPr2FeS5 by Materials Project

Abstract

BaPr2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.40 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.08 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

Publication Date:
Other Number(s):
mp-10912
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; BaPr2FeS5; Ba-Fe-Pr-S
OSTI Identifier:
1187456
DOI:
https://doi.org/10.17188/1187456

Citation Formats

The Materials Project. Materials Data on BaPr2FeS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187456.
The Materials Project. Materials Data on BaPr2FeS5 by Materials Project. United States. doi:https://doi.org/10.17188/1187456
The Materials Project. 2020. "Materials Data on BaPr2FeS5 by Materials Project". United States. doi:https://doi.org/10.17188/1187456. https://www.osti.gov/servlets/purl/1187456. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1187456,
title = {Materials Data on BaPr2FeS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPr2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.40 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.08 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.},
doi = {10.17188/1187456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}