U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnTlF3 by Materials Project
Abstract
MnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.15 Å) and five longer (2.16 Å) Mn–F bond lengths. 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 MnF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.01–3.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998762
- 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; MnTlF3; F-Mn-Tl
- OSTI Identifier:
- 1317396
- DOI:
- https://doi.org/10.17188/1317396
Citation Formats
The Materials Project. Materials Data on MnTlF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317396.
The Materials Project. Materials Data on MnTlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1317396
The Materials Project. 2020.
"Materials Data on MnTlF3 by Materials Project". United States. doi:https://doi.org/10.17188/1317396. https://www.osti.gov/servlets/purl/1317396. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1317396,
title = {Materials Data on MnTlF3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.15 Å) and five longer (2.16 Å) Mn–F bond lengths. 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 MnF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.01–3.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}