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Title: Materials Data on BaNd2MnS5 by Materials Project

Abstract

BaNd2MnS5 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 eight shorter (3.42 Å) and two longer (3.44 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 2.79–3.08 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 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 Nd3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

Publication Date:
Other Number(s):
mp-16456
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; BaNd2MnS5; Ba-Mn-Nd-S
OSTI Identifier:
1191873
DOI:
https://doi.org/10.17188/1191873

Citation Formats

The Materials Project. Materials Data on BaNd2MnS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191873.
The Materials Project. Materials Data on BaNd2MnS5 by Materials Project. United States. doi:https://doi.org/10.17188/1191873
The Materials Project. 2020. "Materials Data on BaNd2MnS5 by Materials Project". United States. doi:https://doi.org/10.17188/1191873. https://www.osti.gov/servlets/purl/1191873. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191873,
title = {Materials Data on BaNd2MnS5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNd2MnS5 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 eight shorter (3.42 Å) and two longer (3.44 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 2.79–3.08 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 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 Nd3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.},
doi = {10.17188/1191873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}