DOI: 10.17188/1683516
title: Materials Data on Zn3Sb2H42(S4N7)2 by Materials Project

description: Zn(NH3)6(ZnSbN3H9S4)2(NH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one Zn(NH3)6 cluster, and two ZnSbN3H9S4 clusters. In the Zn(NH3)6 cluster, Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.17–2.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each ZnSbN3H9S4 cluster, Zn2+ is bonded to three N3- and one S2- atom to form ZnSN3 tetrahedra that share a cornercorner with one SbS4 tetrahedra. There are one shorter (2.04 Å) and two longer (2.05 Å) Zn–N bond lengths. The Zn–S bond length is 2.29 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share a cornercorner with one ZnSN3 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.34–2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom.