Materials Data on CaTlCl5O7 by Materials Project
CaTlO7Cl5 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaTlO7Cl5 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.80 Å. Tl is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.18 Å) and two longer (2.32 Å) Tl–O bond lengths. Both Tl–Cl bond lengths are 3.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Tl, and one Cl atom. The O–Cl bond length is 1.67 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.