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HoH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Ho–H bond lengths are 2.23 Å. H is bonded to four equivalent Ho atoms to form a mixture of edge and corner-sharing HHo4 tetrahedra.
HoH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ho3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ho–H bond distances ranging from 2.11–2.47 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the third H1- site, H1- is bonded to four equivalent Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing HHo4 tetrahedra.