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Title: Materials Data on TlCd(NO2)3 by Materials Project

Abstract

CdTl(NO2)3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three CdTl(NO2)3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Cd–O bond lengths. Tl3+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.00 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Tl3+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N+2.33+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-11018
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; TlCd(NO2)3; Cd-N-O-Tl
OSTI Identifier:
1187524
DOI:
10.17188/1187524

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlCd(NO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187524.
Persson, Kristin, & Project, Materials. Materials Data on TlCd(NO2)3 by Materials Project. United States. doi:10.17188/1187524.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlCd(NO2)3 by Materials Project". United States. doi:10.17188/1187524. https://www.osti.gov/servlets/purl/1187524. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187524,
title = {Materials Data on TlCd(NO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdTl(NO2)3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three CdTl(NO2)3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Cd–O bond lengths. Tl3+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.00 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Tl3+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N+2.33+ atom.},
doi = {10.17188/1187524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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