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NdB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Nd–B bond lengths are 2.82 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd and five equivalent B atoms. There is one shorter (1.75 Å) and four longer (1.80 Å) B–B bond length.
Nd(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent B3- atoms to form distorted NdB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent NdB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Nd–B bond distances ranging from 3.01–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent NdB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one NdB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent NdB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.17–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.
NdB4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing NdB12 cuboctahedra. There are a spread of Nd–B bond distances ranging from 2.60–2.84 Å. B is bonded in a 5-coordinate geometry to three equivalent Nd and two equivalent B atoms. There is one shorter (1.67 Å) and one longer (1.70 Å) B–B bond length.