Materials Data on CsAgPSe3 by Materials Project

Abstract

CsAgPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.18 Å. Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.59–2.66 Å. 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. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to three equivalent Cs1+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ag1+, and one P4+ atom.