Materials Data on Cs2(PSe2)3 by Materials Project

Abstract

Cs2(PSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.28 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.36 Å) P–Se bond lengths. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in an L-shaped geometry to two equivalent Cs1+ and two P3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Cs1+ and one P3+ atom. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Cs1+ and two P3+ atoms.