Materials Data on LaTl(PSe3)2 by Materials Project

Abstract

LaTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.41 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 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 2.20–2.23 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 2.19–2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom.