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 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.