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Title: Materials Data on Gd3NbS3O4 by Materials Project

Abstract

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 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 (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- ismore » bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510057
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; Gd3NbS3O4; Gd-Nb-O-S
OSTI Identifier:
1262823
DOI:
10.17188/1262823

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Gd3NbS3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262823.
Persson, Kristin, & Project, Materials. Materials Data on Gd3NbS3O4 by Materials Project. United States. doi:10.17188/1262823.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Gd3NbS3O4 by Materials Project". United States. doi:10.17188/1262823. https://www.osti.gov/servlets/purl/1262823. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262823,
title = {Materials Data on Gd3NbS3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 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 (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.},
doi = {10.17188/1262823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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