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Title: Materials Data on CdH9C3SBrCl2O by Materials Project

Abstract

(CH3)3CdBrCl2SO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twelve methane molecules; four sulfur monoxide molecules; and two CdBrCl2 ribbons oriented in the (1, 0, 0) direction. In each CdBrCl2 ribbon, Cd2+ is bonded to two equivalent Br1- and four Cl1- atoms to form face-sharing CdBr2Cl4 octahedra. There are one shorter (2.84 Å) and one longer (2.85 Å) Cd–Br bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.66–2.70 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

Publication Date:
Other Number(s):
mp-1227599
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; CdH9C3SBrCl2O; Br-C-Cd-Cl-H-O-S
OSTI Identifier:
1705496
DOI:
https://doi.org/10.17188/1705496

Citation Formats

The Materials Project. Materials Data on CdH9C3SBrCl2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705496.
The Materials Project. Materials Data on CdH9C3SBrCl2O by Materials Project. United States. doi:https://doi.org/10.17188/1705496
The Materials Project. 2020. "Materials Data on CdH9C3SBrCl2O by Materials Project". United States. doi:https://doi.org/10.17188/1705496. https://www.osti.gov/servlets/purl/1705496. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705496,
title = {Materials Data on CdH9C3SBrCl2O by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)3CdBrCl2SO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twelve methane molecules; four sulfur monoxide molecules; and two CdBrCl2 ribbons oriented in the (1, 0, 0) direction. In each CdBrCl2 ribbon, Cd2+ is bonded to two equivalent Br1- and four Cl1- atoms to form face-sharing CdBr2Cl4 octahedra. There are one shorter (2.84 Å) and one longer (2.85 Å) Cd–Br bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.66–2.70 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1705496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}