Materials Data on ZnTeH12Se3N4 by Materials Project

Abstract

Zn(NH3)4TeSe3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four TeSe3 clusters and four Zn(NH3)4 clusters. In each TeSe3 cluster, Te4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All Te–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Te4+ atom. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. 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. There are a spread of N–H bond distances ranging from 1.02–1.04 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. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. 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.