Materials Data on Cs2Sn(H2N)6 by Materials Project

Abstract

Cs2Sn(NH2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to three equivalent N3- and nine H1+ atoms to form distorted CsH9N3 cuboctahedra that share corners with three equivalent SnN6 octahedra and edges with three equivalent CsH9N3 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Cs–N bond lengths are 3.21 Å. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent CsH9N3 cuboctahedra. All Sn–N bond lengths are 2.22 Å. N3- is bonded in a distorted water-like geometry to one Cs1+, one Sn4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.