Materials Data on Tl4O3 by Materials Project

Abstract

Tl4O3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Tl4O3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.26–2.42 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.43–3.21 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Tl–O bond lengths. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.53 Å) and one longer (2.73 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to six Tl+1.50+ atoms. In the second O2- site, O2- is bonded to five Tl+1.50+ atoms to form OTl5 square pyramids that share a cornercorner with one OTl6 octahedra, edges with two equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to six Tl+1.50+ atoms to form OTl6 octahedra that share a cornercorner with one OTl5 square pyramid, edges with four equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids.