LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. Ba(1) is bonded in a 12-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(4) atoms. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1), one Ba(1), and one Al(1) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom.
LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. The Li(1)-F(1) bond length is 1.97 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 1.92 Å. The Li(1)-F(6) bond length is 1.89 Å. Ba(1) is bonded in a 12-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(4) atoms. The Ba(1)-F(2) bond length is 2.98 Å. There is one shorter (2.80 Å) and one longer (2.86 Å) Ba(1)-F(1) bond length. There is one shorter (2.94 Å) and one longer (3.22 Å) Ba(1)-F(3) bond length. There is one shorter (2.65 Å) and one longer (2.95 Å) Ba(1)-F(5) bond length. There is one shorter (2.77 Å) and one longer (2.97 Å) Ba(1)-F(6) bond length. There are a spread of Ba(1)-F(4) bond distances ranging from 2.78-3.11 Å. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra. The Al(1)-F(1) bond length is 1.86 Å. The Al(1)-F(2) bond length is 1.80 Å. The Al(1)-F(3) bond length is 1.84 Å. The Al(1)-F(4) bond length is 1.85 Å. The Al(1)-F(5) bond length is 1.80 Å. The Al(1)-F(6) bond length is 1.85 Å. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1), one Ba(1), and one Al(1) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom.