Materials Data on AlH14C4NOF4 by Materials Project

Abstract

N(CH3)4AlH2OF4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and one AlH2OF4 cluster. In the AlH2OF4 cluster, Al3+ is bonded to one O2- and three F1- atoms to form edge-sharing AlOF3 tetrahedra. The Al–O bond length is 1.69 Å. There are a spread of Al–F bond distances ranging from 1.67–1.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. O2- is bonded in a water-like geometry to one Al3+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two H1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.