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ScB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sc–B bond lengths are 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Sc and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.77 Å) B–B bond length.
ScB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. All Sc–B bond lengths are 2.53 Å. B is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent B atoms. All B–B bond lengths are 1.82 Å.
Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.80 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.79 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms.