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Title: Materials Data on Tl2CuF4 by Materials Project

Abstract

Tl2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.10 Å) Cu–F bond lengths. Tl1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and five equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1025338
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; Tl2CuF4; Cu-F-Tl
OSTI Identifier:
1355364
DOI:
https://doi.org/10.17188/1355364

Citation Formats

The Materials Project. Materials Data on Tl2CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355364.
The Materials Project. Materials Data on Tl2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1355364
The Materials Project. 2020. "Materials Data on Tl2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1355364. https://www.osti.gov/servlets/purl/1355364. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1355364,
title = {Materials Data on Tl2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.10 Å) Cu–F bond lengths. Tl1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and five equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1355364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}