AlF3 crystallizes in the triclinic P1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Al(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(2) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Al(1) and one Al(2) atom.
AlF3 crystallizes in the triclinic P1 space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and two equivalent F(4) atoms. The Al(1)-F(1) bond length is 1.78 Å. The Al(1)-F(2) bond length is 2.24 Å. The Al(1)-F(5) bond length is 1.80 Å. The Al(1)-F(6) bond length is 1.83 Å. There is one shorter (1.79 Å) and one longer (1.86 Å) Al(1)-F(4) bond length. In the second Al site, Al(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. The Al(2)-F(1) bond length is 1.88 Å. The Al(2)-F(2) bond length is 1.73 Å. The Al(2)-F(5) bond length is 1.84 Å. The Al(2)-F(6) bond length is 1.87 Å. There is one shorter (1.73 Å) and one longer (1.74 Å) Al(2)-F(3) bond length. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Al(2) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(2) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a water-like geometry to one Al(1) and one Al(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Al(1) and one Al(2) atom.