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NpZr2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np is bonded in a 2-coordinate geometry to two equivalent Np and twelve equivalent Zr atoms. Both Np–Np bond lengths are 2.81 Å. All Np–Zr bond lengths are 3.33 Å. Zr is bonded in a 11-coordinate geometry to six equivalent Np and five equivalent Zr atoms. There are two shorter (2.81 Å) and three longer (3.02 Å) Zr–Zr bond lengths.
Np3Zr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Zr atoms to form NpZr4Np8 cuboctahedra that share corners with twelve equivalent NpZr4Np8 cuboctahedra, edges with eight equivalent ZrNp12 cuboctahedra, edges with sixteen NpZr4Np8 cuboctahedra, faces with four equivalent ZrNp12 cuboctahedra, and faces with fourteen NpZr4Np8 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.19 Å) Np–Np bond lengths. All Np–Zr bond lengths are 3.19 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Zr atoms to form NpZr4Np8 cuboctahedra that share corners with four equivalent NpZr4Np8 cuboctahedra, corners with eight equivalent ZrNp12 cuboctahedra, edges with twenty-four NpZr4Np8 cuboctahedra, faces with six equivalent ZrNp12 cuboctahedra, and faces with twelve NpZr4Np8 cuboctahedra. All Np–Zr bond lengths are 3.06 Å. Zr is bonded to twelve Np atoms to form ZrNp12 cuboctahedra that share corners with four equivalent ZrNp12 cuboctahedra, corners with eight equivalent NpZr4Np8 cuboctahedra, edges with eight equivalent ZrNp12 cuboctahedra, edges with sixteen equivalent NpZr4Np8 cuboctahedra, faces with four equivalent ZrNp12 cuboctahedra, and faces with fourteen NpZr4Np8 cuboctahedra.