Materials Data on TlIn(PSe3)2 by Materials Project

Abstract

TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+, one In1+, and one P5+ atom.