Materials Data on Li2BiF5 by Materials Project

Abstract

Li2BiF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BiF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Li–F bond lengths are 1.86 Å. Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–F bond distances ranging from 2.27–2.39 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Bi3+ atom.