Materials Data on InH12(NF2)3 by Materials Project
(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four 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- and one F1- atom. The H–F bond length is 1.64 Å. 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.