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Title: Materials Data on CdH12C2(NCl2)2 by Materials Project

Abstract

(CH3NH3)2CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight methylammonium molecules and two CdCl4 sheets oriented in the (0, 1, 0) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.58 Å) and four longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698416
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; CdH12C2(NCl2)2; C-Cd-Cl-H-N
OSTI Identifier:
1285346
DOI:
10.17188/1285346

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdH12C2(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285346.
Persson, Kristin, & Project, Materials. Materials Data on CdH12C2(NCl2)2 by Materials Project. United States. doi:10.17188/1285346.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdH12C2(NCl2)2 by Materials Project". United States. doi:10.17188/1285346. https://www.osti.gov/servlets/purl/1285346. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285346,
title = {Materials Data on CdH12C2(NCl2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CH3NH3)2CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight methylammonium molecules and two CdCl4 sheets oriented in the (0, 1, 0) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.58 Å) and four longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1285346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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