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Title: Materials Data on BaNd2CoS5 by Materials Project

Abstract

BaNd2CoS5 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 (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.04 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 Nd3+, and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa2Nd3Co 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 Nd3+ atoms to form SBa2Nd4 octahedra that share corners with twenty-two SBa2Nd4 octahedra and faces with eight equivalent SBa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Publication Date:
Other Number(s):
mp-6080
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; BaNd2CoS5; Ba-Co-Nd-S
OSTI Identifier:
1277596
DOI:
https://doi.org/10.17188/1277596

Citation Formats

The Materials Project. Materials Data on BaNd2CoS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277596.
The Materials Project. Materials Data on BaNd2CoS5 by Materials Project. United States. doi:https://doi.org/10.17188/1277596
The Materials Project. 2020. "Materials Data on BaNd2CoS5 by Materials Project". United States. doi:https://doi.org/10.17188/1277596. https://www.osti.gov/servlets/purl/1277596. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1277596,
title = {Materials Data on BaNd2CoS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNd2CoS5 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 (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.04 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 Nd3+, and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa2Nd3Co 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 Nd3+ atoms to form SBa2Nd4 octahedra that share corners with twenty-two SBa2Nd4 octahedra and faces with eight equivalent SBa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1277596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}