Materials Data on Tl5(C2O3)2 by Materials Project

Abstract

(C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ 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. In the second C+1.75+ site, C+1.75+ 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.