SrB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sr–B bond lengths are 3.09 Å. B is bonded in a 1-coordinate geometry to four equivalent Sr and five equivalent B atoms. There is one shorter (1.71 Å) and four longer (1.76 Å) B–B bond length.
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