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DOE OSTI2020

Materials Data on DyH3 by Materials Project

DyH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Dy3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Dy–H bond distances ranging from 2.13–2.48 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the third H1- site, H1- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing HDy4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on DyH3 by Materials Project

DyH3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded to eight H1- atoms to form a mixture of corner and edge-sharing DyH8 hexagonal bipyramids. There are two shorter (2.14 Å) and six longer (2.22 Å) Dy–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. In the second H1- site, H1- is bonded in a linear geometry to two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗