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Title: Materials Data on BaPr2CoS5 by Materials Project

Abstract

BaPr2CoS5 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 (3.41 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 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Publication Date:
Other Number(s):
mp-16451
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; BaPr2CoS5; Ba-Co-Pr-S
OSTI Identifier:
1191868
DOI:
https://doi.org/10.17188/1191868

Citation Formats

The Materials Project. Materials Data on BaPr2CoS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191868.
The Materials Project. Materials Data on BaPr2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1191868
The Materials Project. 2020. "Materials Data on BaPr2CoS5 by Materials Project". United States. doi:https://doi.org/10.17188/1191868. https://www.osti.gov/servlets/purl/1191868. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191868,
title = {Materials Data on BaPr2CoS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPr2CoS5 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 (3.41 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 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1191868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}