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Title: Materials Data on NaGdH2S2O9 by Materials Project

Abstract

NaGdH2S2O9 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.51 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in amore » distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms.« less

Publication Date:
Other Number(s):
mp-559407
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; NaGdH2S2O9; Gd-H-Na-O-S
OSTI Identifier:
1270847
DOI:
https://doi.org/10.17188/1270847

Citation Formats

The Materials Project. Materials Data on NaGdH2S2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270847.
The Materials Project. Materials Data on NaGdH2S2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1270847
The Materials Project. 2020. "Materials Data on NaGdH2S2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1270847. https://www.osti.gov/servlets/purl/1270847. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270847,
title = {Materials Data on NaGdH2S2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGdH2S2O9 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.51 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms.},
doi = {10.17188/1270847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}