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

Title: Materials Data on ScRe4H8NO20 by Materials Project

Abstract

(ScRe4(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two ScRe4(H2O5)4 clusters. In each ScRe4(H2O5)4 cluster, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Sc–O bond lengths. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. 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 0.98 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 distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+more » atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Re6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733822
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; ScRe4H8NO20; H-N-O-Re-Sc
OSTI Identifier:
1287711
DOI:
10.17188/1287711

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScRe4H8NO20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287711.
Persson, Kristin, & Project, Materials. Materials Data on ScRe4H8NO20 by Materials Project. United States. doi:10.17188/1287711.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScRe4H8NO20 by Materials Project". United States. doi:10.17188/1287711. https://www.osti.gov/servlets/purl/1287711. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287711,
title = {Materials Data on ScRe4H8NO20 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(ScRe4(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two ScRe4(H2O5)4 clusters. In each ScRe4(H2O5)4 cluster, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Sc–O bond lengths. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. 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 0.98 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 distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Re6+ atom.},
doi = {10.17188/1287711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: