Materials Data on Tl2PSe3 by Materials Project

Abstract

Tl2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 3.13–3.95 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.90 Å. In the third 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 3.19–3.79 Å. In the fourth Tl1+ site, Tl1+ is bonded to six Se2- atoms to form distorted edge-sharing TlSe6 pentagonal pyramids. There are a spread of Tl–Se bond distances ranging from 3.23–3.49 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom.