Materials Data on Cs3As by Materials Project

Abstract

Cs3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent As3- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.83 Å) and two longer (3.94 Å) Cs–As bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.72 Å. In the fourth Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.75 Å. As3- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.