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Title: Materials Data on ReH22C4S4N8Cl8O3 by Materials Project

Abstract

ReH4(OCl3)2(CN2H4S)4H2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, eight hydrochloric acid molecules, four water molecules, and four ReH4(OCl3)2 clusters. In each ReH4(OCl3)2 cluster, Re7+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 2.10 Å. There are three shorter (2.36 Å) and two longer (2.37 Å) Re–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ andmore » two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720895
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; ReH22C4S4N8Cl8O3; C-Cl-H-N-O-Re-S
OSTI Identifier:
1287256
DOI:
10.17188/1287256

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ReH22C4S4N8Cl8O3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287256.
Persson, Kristin, & Project, Materials. Materials Data on ReH22C4S4N8Cl8O3 by Materials Project. United States. doi:10.17188/1287256.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on ReH22C4S4N8Cl8O3 by Materials Project". United States. doi:10.17188/1287256. https://www.osti.gov/servlets/purl/1287256. Pub date:Sun Dec 21 00:00:00 EST 2014
@article{osti_1287256,
title = {Materials Data on ReH22C4S4N8Cl8O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ReH4(OCl3)2(CN2H4S)4H2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, eight hydrochloric acid molecules, four water molecules, and four ReH4(OCl3)2 clusters. In each ReH4(OCl3)2 cluster, Re7+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 2.10 Å. There are three shorter (2.36 Å) and two longer (2.37 Å) Re–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1287256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {12}
}

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