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DOE OSTI2020

Materials Data on Al(IO3)3 by Materials Project

Al(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlIO by Materials Project

AlOI crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one AlOI sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to three equivalent O2- and one I1- atom to form distorted corner-sharing AlIO3 tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Al–O bond length. The Al–I bond length is 2.48 Å. O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. I1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗