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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlSO4 by Materials Project

TlSO4 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three thallium molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl is bonded to six equivalent O atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTl2H12(SO7)2 by Materials Project

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.

36 MATERIALS SCIENCE↗