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

Title: Materials Data on ReCSN2Cl3O2 by Materials Project

Abstract

ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide 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 (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. 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 distorted 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-1204366
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:
1744255
DOI:
https://doi.org/10.17188/1744255

Citation Formats

The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744255.
The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1744255
The Materials Project. 2020. "Materials Data on ReCSN2Cl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1744255. https://www.osti.gov/servlets/purl/1744255. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744255,
title = {Materials Data on ReCSN2Cl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide 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 (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. 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 distorted 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 = {10.17188/1744255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}