Materials Data on Tl3CO3F by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268578· OSTI ID:1268578

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1268578
• Report Number(s): mp-555013
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-O-Tl
Tl3CO3F
crystal structure