Materials Data on Zn2Te15(H3N)8 by Materials Project

Abstract

(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, N3- 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 third N3- site, N3- 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 N3- site, N3- 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 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 the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.