DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tl3CO3F by Materials Project

Abstract

Tl3CO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.62–3.29 Å. Both Tl–F bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.27 Å. Both Tl–F bond lengths are 2.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.29 Å. Both Tl–F bond lengths are 2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometrymore » to five Tl1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. F1- is bonded to six Tl1+ atoms to form face-sharing FTl6 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-555013
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; Tl3CO3F; C-F-O-Tl
OSTI Identifier:
1268578
DOI:
https://doi.org/10.17188/1268578

Citation Formats

The Materials Project. Materials Data on Tl3CO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268578.
The Materials Project. Materials Data on Tl3CO3F by Materials Project. United States. doi:https://doi.org/10.17188/1268578
The Materials Project. 2020. "Materials Data on Tl3CO3F by Materials Project". United States. doi:https://doi.org/10.17188/1268578. https://www.osti.gov/servlets/purl/1268578. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268578,
title = {Materials Data on Tl3CO3F by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3CO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.62–3.29 Å. Both Tl–F bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.27 Å. Both Tl–F bond lengths are 2.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.29 Å. Both Tl–F bond lengths are 2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. F1- is bonded to six Tl1+ atoms to form face-sharing FTl6 octahedra.},
doi = {10.17188/1268578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}