Materials Data on Tl2SnO3 by Materials Project

Abstract

Tl2SnO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.94 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.58 Å) and one longer (2.64 Å) Tl–O bond lengths. Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and three equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Tl1+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom.