DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm3NbS3O4 by Materials Project

Abstract

Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.09 Å. There are a spread of Sm–O bond distances ranging from 2.34–2.95 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–2.96 Å. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.12 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- ismore » bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Sm3+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-16135
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; Sm3NbS3O4; Nb-O-S-Sm
OSTI Identifier:
1191607
DOI:
https://doi.org/10.17188/1191607

Citation Formats

The Materials Project. Materials Data on Sm3NbS3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191607.
The Materials Project. Materials Data on Sm3NbS3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1191607
The Materials Project. 2020. "Materials Data on Sm3NbS3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1191607. https://www.osti.gov/servlets/purl/1191607. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1191607,
title = {Materials Data on Sm3NbS3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.09 Å. There are a spread of Sm–O bond distances ranging from 2.34–2.95 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–2.96 Å. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.12 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Sm3+ and one Nb5+ atom.},
doi = {10.17188/1191607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}