Materials Data on Cs5As(PSe3)4 by Materials Project

Abstract

Cs5As(PSe3)4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.82 Å) and four longer (3.92 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.94–4.17 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.97 Å. As1- is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) As–Se bond lengths. 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 one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one As1-, and one P5+ atom.