Materials Data on Tl2(SeO3)3 by Materials Project

Abstract

Tl2(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Tl2(SeO3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form corner-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.22–2.40 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with three equivalent TlO6 octahedra and corners with two equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Tl–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and one Se+5.33+ atom.