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DOE OSTI2020

Materials Data on LiBiF6 by Materials Project

LiBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Li–F bond lengths are 2.07 Å. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiBiF4 by Materials Project

BiLiF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Bi–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗