Materials Data on TlBi(PSe3)2 by Materials Project

Abstract

TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c 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 3.34–3.89 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.88–3.19 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 2.19–2.24 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 2.18–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom.