Materials Data on LiBiF5 by Materials Project

Abstract

LiBiF5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li is bonded to four equivalent F atoms to form LiF4 tetrahedra that share corners with four equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Li–F bond lengths are 1.91 Å. Bi is bonded to six F atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.22 Å) Bi–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Bi atoms. In the second F site, F is bonded in a bent 120 degrees geometry to one Li and one Bi atom.