U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlZnF3 by Materials Project
Abstract
ZnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–F bond lengths are 2.10 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent ZnF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.95–3.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998745
- 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; TlZnF3; F-Tl-Zn
- OSTI Identifier:
- 1317386
- DOI:
- https://doi.org/10.17188/1317386
Citation Formats
The Materials Project. Materials Data on TlZnF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317386.
The Materials Project. Materials Data on TlZnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1317386
The Materials Project. 2020.
"Materials Data on TlZnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1317386. https://www.osti.gov/servlets/purl/1317386. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317386,
title = {Materials Data on TlZnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–F bond lengths are 2.10 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent ZnF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.95–3.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}