Materials Data on NaLi2GaF6 by Materials Project

NaLi2GaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.15 Å. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent GaF6 octahedra. All Li–F bond lengths are 2.87 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.90 Å. F1- is bonded in a linear geometry to one Na1+, four equivalent Li1+, and one Ga3+ atom.