Materials Data on TlInCl3 by Materials Project
Abstract
TlInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.67–3.99 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of In–Cl bond distances ranging from 2.69–2.72 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998732
- 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:
- 1317382
- DOI:
- https://doi.org/10.17188/1317382
Citation Formats
The Materials Project. Materials Data on TlInCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317382.
The Materials Project. Materials Data on TlInCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317382
The Materials Project. 2020.
"Materials Data on TlInCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317382. https://www.osti.gov/servlets/purl/1317382. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317382,
title = {Materials Data on TlInCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.67–3.99 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of In–Cl bond distances ranging from 2.69–2.72 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms.},
doi = {10.17188/1317382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}