Materials Data on NaTl3(SO3)2 by Materials Project

Abstract

NaTl3(SO3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. There are two inequivalent Tl+2.33+ sites. In the first Tl+2.33+ site, Tl+2.33+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (3.02 Å) and three longer (3.11 Å) Tl–O bond lengths. In the second Tl+2.33+ site, Tl+2.33+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.55 Å. O2- is bonded in a 2-coordinate geometry to one Na1+, four Tl+2.33+, and one S2+ atom.