Materials Data on MgTl2H12(SO7)2 by Materials Project

Abstract

Mg(H2O)6(TlSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one TlSO4 framework. In the TlSO4 framework, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.28 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom.