U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-555013
- 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; C-F-O-Tl; crystal structure; Tl3CO3F
- OSTI Identifier:
- 1268578
- DOI:
- https://doi.org/10.17188/1268578
Citation Formats
Materials Data on Tl3CO3F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268578.
Materials Data on Tl3CO3F by Materials Project. United States. doi:https://doi.org/10.17188/1268578
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:Mon Jul 13 20:00:00 EDT 2020
@article{osti_1268578,
title = {Materials Data on Tl3CO3F by 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}
}