Materials Data on MnTlCl3 by Materials Project

Abstract

TlMnCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Cl1- atoms to form edge-sharing MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.44–2.62 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mn2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and one Tl1+ atom.