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Title: Materials Data on CdRe2(H2O5)2 by Materials Project

Abstract

Re2Cd(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.42 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.49 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.07–2.92 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.69 Å. There are eight inequivalent H1+ sites. In themore » 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. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re7+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Cd2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Cd2+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Re7+, one Cd2+, and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707538
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; CdRe2(H2O5)2; Cd-H-O-Re
OSTI Identifier:
1268419
DOI:
10.17188/1268419

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdRe2(H2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268419.
Persson, Kristin, & Project, Materials. Materials Data on CdRe2(H2O5)2 by Materials Project. United States. doi:10.17188/1268419.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdRe2(H2O5)2 by Materials Project". United States. doi:10.17188/1268419. https://www.osti.gov/servlets/purl/1268419. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268419,
title = {Materials Data on CdRe2(H2O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Re2Cd(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.42 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.49 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.07–2.92 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.69 Å. There are eight 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. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re7+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Cd2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Cd2+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Re7+, one Cd2+, and two H1+ atoms.},
doi = {10.17188/1268419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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