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

Title: Materials Data on Tl2CN2 by Materials Project

Abstract

Tl2CN2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tl2CN2 sheet oriented in the (0, 1, -1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.60–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.58–2.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.59–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Tl1+ and one C4+ atom. In the second N3- site, N3-more » is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra. In the third N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra.« less

Publication Date:
Other Number(s):
mp-570443
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; Tl2CN2; C-N-Tl
OSTI Identifier:
1275706
DOI:
10.17188/1275706

Citation Formats

The Materials Project. Materials Data on Tl2CN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275706.
The Materials Project. Materials Data on Tl2CN2 by Materials Project. United States. doi:10.17188/1275706.
The Materials Project. 2020. "Materials Data on Tl2CN2 by Materials Project". United States. doi:10.17188/1275706. https://www.osti.gov/servlets/purl/1275706. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275706,
title = {Materials Data on Tl2CN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2CN2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tl2CN2 sheet oriented in the (0, 1, -1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.60–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.58–2.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.59–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Tl1+ and one C4+ atom. In the second N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra. In the third N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra.},
doi = {10.17188/1275706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: