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Title: Materials Data on Tl4Fe(CN)6 by Materials Project

Abstract

Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth 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 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å.more » In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-654202
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl4Fe(CN)6; C-Fe-N-Tl
OSTI Identifier:
1281273
DOI:
https://doi.org/10.17188/1281273

Citation Formats

The Materials Project. Materials Data on Tl4Fe(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281273.
The Materials Project. Materials Data on Tl4Fe(CN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1281273
The Materials Project. 2020. "Materials Data on Tl4Fe(CN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1281273. https://www.osti.gov/servlets/purl/1281273. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281273,
title = {Materials Data on Tl4Fe(CN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth 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 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.},
doi = {10.17188/1281273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}