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Title: Materials Data on TlInCl3 by Materials Project

Abstract

TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In themore » third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-998713
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; TlInCl3; Cl-In-Tl
OSTI Identifier:
1317381
DOI:
https://doi.org/10.17188/1317381

Citation Formats

The Materials Project. Materials Data on TlInCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317381.
The Materials Project. Materials Data on TlInCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317381
The Materials Project. 2020. "Materials Data on TlInCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317381. https://www.osti.gov/servlets/purl/1317381. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1317381,
title = {Materials Data on TlInCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.},
doi = {10.17188/1317381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}