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ZrB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Zr–B bond lengths are 2.98 Å. B is bonded in a 1-coordinate geometry to four equivalent Zr and five equivalent B atoms. There is one shorter (1.60 Å) and four longer (1.74 Å) B–B bond length.
ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent B3- atoms to form a mixture of edge and corner-sharing ZrB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–B bond lengths are 2.46 Å. B3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing BZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.