Materials Data on BaLiZr2F11 by Materials Project

Abstract

LiBaZr2F11 crystallizes in the tetragonal I4/m 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 BaF12 cuboctahedra. All Li–F bond lengths are 1.99 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent LiF4 tetrahedra and a faceface with one BaF12 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Ba–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.