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Title: Materials Data on TlCoCl3 by Materials Project

Abstract

TlCoCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Tl–Cl bond distances ranging from 3.45–3.82 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalentmore » Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-567430
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; TlCoCl3; Cl-Co-Tl
OSTI Identifier:
1273869
DOI:
10.17188/1273869

Citation Formats

The Materials Project. Materials Data on TlCoCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273869.
The Materials Project. Materials Data on TlCoCl3 by Materials Project. United States. doi:10.17188/1273869.
The Materials Project. 2020. "Materials Data on TlCoCl3 by Materials Project". United States. doi:10.17188/1273869. https://www.osti.gov/servlets/purl/1273869. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1273869,
title = {Materials Data on TlCoCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCoCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Tl–Cl bond distances ranging from 3.45–3.82 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1273869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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