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Title: Materials Data on Tl2Zn(CN)4 by Materials Project

Abstract

Zn(Tl(CN)2)2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of one Tl(CN)2 framework and sixty-four zinc molecules. In the Tl(CN)2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six N3- atoms to form edge-sharing TlN6 octahedra. There are three shorter (2.94 Å) and three longer (2.99 Å) Tl–N bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.86–3.36 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site,more » N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-652856
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; Tl2Zn(CN)4; C-N-Tl-Zn
OSTI Identifier:
1281200
DOI:
https://doi.org/10.17188/1281200

Citation Formats

The Materials Project. Materials Data on Tl2Zn(CN)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281200.
The Materials Project. Materials Data on Tl2Zn(CN)4 by Materials Project. United States. doi:https://doi.org/10.17188/1281200
The Materials Project. 2014. "Materials Data on Tl2Zn(CN)4 by Materials Project". United States. doi:https://doi.org/10.17188/1281200. https://www.osti.gov/servlets/purl/1281200. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1281200,
title = {Materials Data on Tl2Zn(CN)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(Tl(CN)2)2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of one Tl(CN)2 framework and sixty-four zinc molecules. In the Tl(CN)2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six N3- atoms to form edge-sharing TlN6 octahedra. There are three shorter (2.94 Å) and three longer (2.99 Å) Tl–N bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.86–3.36 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.},
doi = {10.17188/1281200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}