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KB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All K–B bond lengths are 3.10 Å. B is bonded in a 1-coordinate geometry to four equivalent K and five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.80 Å) B–B bond length.
BK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing KB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–B bond lengths are 3.15 Å. B is bonded to six equivalent K atoms to form a mixture of edge and corner-sharing BK6 octahedra. The corner-sharing octahedral tilt angles are 0°.