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Title: Materials Data on TlAu(CN)2 by Materials Project

Abstract

AuTl(CN)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.88–3.21 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- andmore » one N3- atom. The C–N bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-569173
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; TlAu(CN)2; Au-C-N-Tl
OSTI Identifier:
1274967
DOI:
10.17188/1274967

Citation Formats

The Materials Project. Materials Data on TlAu(CN)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274967.
The Materials Project. Materials Data on TlAu(CN)2 by Materials Project. United States. doi:10.17188/1274967.
The Materials Project. 2020. "Materials Data on TlAu(CN)2 by Materials Project". United States. doi:10.17188/1274967. https://www.osti.gov/servlets/purl/1274967. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1274967,
title = {Materials Data on TlAu(CN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AuTl(CN)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.88–3.21 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom.},
doi = {10.17188/1274967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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