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DOE OSTI2020

Materials Data on YbIO by Materials Project

YbOI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YbOI sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent I1- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.27 Å. There are one shorter (3.44 Å) and one longer (3.50 Å) Yb–I bond lengths. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of distorted corner and edge-sharing OYb4 trigonal pyramids. I1- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent I1- atoms. Both I–I bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YbI2O by Materials Project

YbOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a distorted water-like geometry to two equivalent O and three equivalent I atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Yb–O bond lengths. All Yb–I bond lengths are 3.33 Å. O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one I atom. The O–I bond length is 2.06 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to one O atom. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Yb atoms.

36 MATERIALS SCIENCE↗