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Title: Materials Data on Sm3S3N by Materials Project

Abstract

Sm3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Sm–N bond lengths are 2.35 Å. There are a spread of Sm–S bond distances ranging from 2.85–3.32 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Sm–N bond length is 2.31 Å. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing SmS5N octahedra. The Sm–N bond length is 2.24 Å. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share corners with two equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, and edges with three equivalent SSm5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded inmore » a 6-coordinate geometry to six Sm3+ atoms. In the third S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 square pyramids that share corners with two equivalent NSm4 tetrahedra, edges with four equivalent SSm5 square pyramids, and edges with three equivalent NSm4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4038
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; Sm3S3N; N-S-Sm
OSTI Identifier:
1207786
DOI:
10.17188/1207786

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sm3S3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207786.
Persson, Kristin, & Project, Materials. Materials Data on Sm3S3N by Materials Project. United States. doi:10.17188/1207786.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sm3S3N by Materials Project". United States. doi:10.17188/1207786. https://www.osti.gov/servlets/purl/1207786. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207786,
title = {Materials Data on Sm3S3N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sm3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Sm–N bond lengths are 2.35 Å. There are a spread of Sm–S bond distances ranging from 2.85–3.32 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Sm–N bond length is 2.31 Å. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing SmS5N octahedra. The Sm–N bond length is 2.24 Å. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share corners with two equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, and edges with three equivalent SSm5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the third S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 square pyramids that share corners with two equivalent NSm4 tetrahedra, edges with four equivalent SSm5 square pyramids, and edges with three equivalent NSm4 tetrahedra.},
doi = {10.17188/1207786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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