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YbN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to ten equivalent N1- atoms. There are a spread of Yb–N bond distances ranging from 2.29–2.97 Å. N1- is bonded in a 4-coordinate geometry to five equivalent Yb2+ and one N1- atom. The N–N bond length is 1.24 Å.
YBN2 is beta beryllia-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Y–N bond lengths are 2.20 Å. B3+ is bonded to four equivalent N3- atoms to form corner-sharing BN4 tetrahedra. All B–N bond lengths are 1.74 Å. N3- is bonded to two equivalent Y3+ and two equivalent B3+ atoms to form corner-sharing NY2B2 tetrahedra.