DOI: 10.17188/1713769
title: Materials Data on Zn3Sb2H18(Se2N3)3 by Materials Project

description: (Zn(NH3)4)2(ZnSbNH3Se3)4(N2)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six ammonia molecules; two Zn(NH3)4 clusters; and one ZnSbNH3Se3 sheet oriented in the (0, 0, 1) direction. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N2- atoms. There are a spread of Zn–N bond distances ranging from 2.03–2.05 Å. There are four inequivalent N2- sites. In the first N2- site, N2- 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 second N2- site, N2- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N2- site, N2- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ZnSbNH3Se3 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to one N2- and three Se2- atoms. The Zn–N bond length is 2.11 Å. There are two shorter (2.46 Å) and one longer (2.47 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to one N2- and three Se2- atoms. The Zn–N bond length is 2.11 Å. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.62 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.59 Å) and two longer (2.60 Å) Sb–Se bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- 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 second N2- site, N2- 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. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Zn2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one Zn2+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one Zn2+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to one Zn2+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Zn2+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Zn2+ and one Sb3+ atom.