Na2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Ni(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Na(1), one Li(1), and one Ni(1) atom.
Na2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Ni(1)F6 octahedra. All Na(1)-F(1) bond lengths are 2.74 Å. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-F(1) bond lengths are 1.99 Å. Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ni(1)-F(1) bond lengths are 1.88 Å. F(1) is bonded in a distorted linear geometry to four equivalent Na(1), one Li(1), and one Ni(1) atom.