Materials Data on CaTlCl5O7 by Materials Project

Abstract

(CaTlO4Cl5)2(O2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four trioxirane molecules and one CaTlO4Cl5 sheet oriented in the (2, 0, -1) direction. In the CaTlO4Cl5 sheet, Ca is bonded in a distorted tetrahedral geometry to three O and one Cl atom. There are two shorter (2.19 Å) and one longer (2.28 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.81 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Tl–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Cl atoms. Both O–Cl bond lengths are 2.02 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.74 Å. In the third O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ca and two equivalent Tl atoms.