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Title: Materials Data on ReCSN2Cl3O2 by Materials Project

Abstract

ReO2Cl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are two shorter (2.31 Å) and one longer (2.32 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

Publication Date:
Other Number(s):
mp-1179444
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; ReCSN2Cl3O2; C-Cl-N-O-Re-S
OSTI Identifier:
1744720
DOI:
https://doi.org/10.17188/1744720

Citation Formats

The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744720.
The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1744720
The Materials Project. 2020. "Materials Data on ReCSN2Cl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1744720. https://www.osti.gov/servlets/purl/1744720. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744720,
title = {Materials Data on ReCSN2Cl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {ReO2Cl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are two shorter (2.31 Å) and one longer (2.32 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.},
doi = {10.17188/1744720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}