Materials Data on Cs2TlHCl5 by Materials Project

Abstract

Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.