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ZrB12 crystallizes in the cubic Fm-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 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Zr and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.78 Å) B–B bond length.
ZrB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ZrB12 cuboctahedra. All Zr–B bond lengths are 2.55 Å. B is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent B atoms. All B–B bond lengths are 1.84 Å.
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°.
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 Caswellsilverite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.42 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.51 Å. B3- is bonded to six Zr3+ atoms to form a mixture of corner, edge, and face-sharing BZr6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°.