Materials Data on Tl2S by Materials Project

Abstract

Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.00 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.01 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.06 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) Tl–S bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.93 Å) and one longer (3.05 Å) Tl–S bond lengths. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form distorted edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra.