Materials Data on Li2SbSO4F3 by Materials Project

Abstract

Li2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are one shorter (1.94 Å) and one longer (2.61 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.59 Å. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.31 Å) and one longer (2.43 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.09 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.