Materials Data on Li2Sn(OF3)2 by Materials Project

Abstract

Li2Sn(OF3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to two equivalent O and four F atoms to form LiO2F4 octahedra that share corners with four equivalent SnF6 octahedra and edges with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. Both Li–O bond lengths are 2.14 Å. There are two shorter (1.98 Å) and two longer (2.09 Å) Li–F bond lengths. Sn is bonded to six F atoms to form SnF6 octahedra that share corners with eight equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sn–F bond lengths. O is bonded in a water-like geometry to two equivalent Li atoms. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Sn atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Sn atom.