Materials Data on LiAsH2OF6 by Materials Project

Abstract

LiAsH2OF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. Both Li–O bond lengths are 2.17 Å. All Li–F bond lengths are 2.07 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two 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 bent 150 degrees geometry to one Li1+ and one As5+ atom.