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Title: Materials Data on NaGdRe4(H2O5)4 by Materials Project

Abstract

NaGdRe4(H2O5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Gd–O bond lengths. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-707097
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; NaGdRe4(H2O5)4; Gd-H-Na-O-Re
OSTI Identifier:
1286323
DOI:
10.17188/1286323

Citation Formats

The Materials Project. Materials Data on NaGdRe4(H2O5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286323.
The Materials Project. Materials Data on NaGdRe4(H2O5)4 by Materials Project. United States. doi:10.17188/1286323.
The Materials Project. 2020. "Materials Data on NaGdRe4(H2O5)4 by Materials Project". United States. doi:10.17188/1286323. https://www.osti.gov/servlets/purl/1286323. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286323,
title = {Materials Data on NaGdRe4(H2O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGdRe4(H2O5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Gd–O bond lengths. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Re7+ atom.},
doi = {10.17188/1286323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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