Materials Data on YTl(PSe3)2 by Materials Project

Abstract

YTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 3.00–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.90 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 a spread of P–Se bond distances ranging from 2.20–2.24 Å. 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 2.15–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Y3+, two equivalent Tl1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom.