Materials Data on Li4Sb2H6O3F10 by Materials Project

Abstract

Li4Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one Li4Sb2H2OF10 framework. In the Li4Sb2H2OF10 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.40–2.66 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share a cornercorner with one LiOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 14°. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Sb–F bond distances ranging from 2.02–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two equivalent Li1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Sb3+ atom to form distorted edge-sharing FLi3Sb tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Sb3+ atom.