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Title: Materials Data on Gd3S3N by Materials Project

Abstract

Gd3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–S bond distances ranging from 2.76–3.07 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Gd–N bond lengths are 2.32 Å. There are a spread of Gd–S bond distances ranging from 2.81–3.32 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing GdS5N octahedra. The Gd–N bond length is 2.21 Å. There are a spread of Gd–S bond distances ranging from 2.78–2.99 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SGd5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 square pyramids that share corners with two equivalent NGd4more » tetrahedra, edges with four equivalent SGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+ atoms.« less

Publication Date:
Other Number(s):
mp-647096
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; Gd3S3N; Gd-N-S
OSTI Identifier:
1280667
DOI:
10.17188/1280667

Citation Formats

The Materials Project. Materials Data on Gd3S3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280667.
The Materials Project. Materials Data on Gd3S3N by Materials Project. United States. doi:10.17188/1280667.
The Materials Project. 2020. "Materials Data on Gd3S3N by Materials Project". United States. doi:10.17188/1280667. https://www.osti.gov/servlets/purl/1280667. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1280667,
title = {Materials Data on Gd3S3N by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–S bond distances ranging from 2.76–3.07 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Gd–N bond lengths are 2.32 Å. There are a spread of Gd–S bond distances ranging from 2.81–3.32 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing GdS5N octahedra. The Gd–N bond length is 2.21 Å. There are a spread of Gd–S bond distances ranging from 2.78–2.99 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SGd5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 square pyramids that share corners with two equivalent NGd4 tetrahedra, edges with four equivalent SGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+ atoms.},
doi = {10.17188/1280667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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