Materials Data on CsP2H3N by Materials Project

Abstract

CsNH3(P)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight phosphine molecules and two CsNH3 ribbons oriented in the (1, 0, 0) direction. In each CsNH3 ribbon, Cs1+ is bonded in a 1-coordinate geometry to two equivalent N3- and one H+0.33- atom. There are one shorter (3.41 Å) and one longer (3.58 Å) Cs–N bond lengths. The Cs–H bond length is 3.39 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Cs1+ and three H+0.33- atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one N3- atom.