Materials Data on Tl3PSe4 by Materials Project

Abstract

Tl3PSe4 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 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.88 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.26 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Tl1+ and one P5+ atom to form distorted edge-sharing SeTl5P octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one P5+ atom.