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Title: Materials Data on TlGeBr3 by Materials Project

Abstract

TlGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.78–4.07 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ge–Br bond distances ranging from 2.61–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998153
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; TlGeBr3; Br-Ge-Tl
OSTI Identifier:
1317271
DOI:
https://doi.org/10.17188/1317271

Citation Formats

The Materials Project. Materials Data on TlGeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317271.
The Materials Project. Materials Data on TlGeBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317271
The Materials Project. 2020. "Materials Data on TlGeBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317271. https://www.osti.gov/servlets/purl/1317271. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317271,
title = {Materials Data on TlGeBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.78–4.07 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ge–Br bond distances ranging from 2.61–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.},
doi = {10.17188/1317271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}