U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-998153
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-Ge-Tl; TlGeBr3; crystal structure
- OSTI Identifier:
- 1317271
- DOI:
- https://doi.org/10.17188/1317271
Citation Formats
Materials Data on TlGeBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317271.
Materials Data on TlGeBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317271
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},
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}
}