Materials Data on TeAsH3NF11 by Materials Project

Abstract

NH3TeF5AsF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of six AsF6 clusters and six NH3TeF5 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In two of the NH3TeF5 clusters, N3- is bonded in a trigonal non-coplanar geometry to three H1+ and one Te6+ atom. All N–H bond lengths are 1.04 Å. The N–Te bond length is 2.11 Å. There are two 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. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There is one shorter (1.85 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In four of the NH3TeF5 clusters, N3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te6+ atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–Te bond length is 2.11 Å. There are three 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. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of Te–F bond distances ranging from 1.85–1.87 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.