Sc2CrB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. In the second Sc site, Sc(2) is bonded to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and four equivalent B(6) atoms to form a mixture of distorted face and edge-sharing ScB12 cuboctahedra. Cr(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), and two equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one B(2), one B(4), and one B(6) atom. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Cr(1), one B(1), one B(2), and one B(5) atom. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(1), one B(3), and one B(6) atom. In the fourth B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(2), one B(4), and one B(5) atom. In the fifth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(3), one B(5), and one B(6) atom. In the sixth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(1), one B(3), and one B(4) atom.
Sc2CrB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. Both Sc(1)-B(2) bond lengths are 2.59 Å. Both Sc(1)-B(3) bond lengths are 2.62 Å. Both Sc(1)-B(4) bond lengths are 2.64 Å. Both Sc(1)-B(5) bond lengths are 2.62 Å. Both Sc(1)-B(6) bond lengths are 2.69 Å. There are two shorter (2.63 Å) and two longer (2.67 Å) Sc(1)-B(1) bond lengths. In the second Sc site, Sc(2) is bonded to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and four equivalent B(6) atoms to form a mixture of distorted face and edge-sharing ScB12 cuboctahedra. Both Sc(2)-B(2) bond lengths are 2.47 Å. Both Sc(2)-B(3) bond lengths are 2.46 Å. Both Sc(2)-B(4) bond lengths are 2.45 Å. Both Sc(2)-B(5) bond lengths are 2.47 Å. There are two shorter (2.47 Å) and two longer (2.48 Å) Sc(2)-B(6) bond lengths. Cr(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), and two equivalent B(5) atoms. Both Cr(1)-B(1) bond lengths are 2.26 Å. Both Cr(1)-B(2) bond lengths are 2.26 Å. Both Cr(1)-B(3) bond lengths are 2.27 Å. Both Cr(1)-B(4) bond lengths are 2.28 Å. Both Cr(1)-B(5) bond lengths are 2.24 Å. There are six inequivalent B sites. In the first B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one B(2), one B(4), and one B(6) atom. The B(6)-B(2) bond length is 1.79 Å. The B(6)-B(4) bond length is 1.76 Å. The B(6)-B(6) bond length is 1.87 Å. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Cr(1), one B(1), one B(2), and one B(5) atom. The B(1)-B(1) bond length is 1.75 Å. The B(1)-B(2) bond length is 1.77 Å. The B(1)-B(5) bond length is 1.76 Å. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(1), one B(3), and one B(6) atom. The B(2)-B(3) bond length is 1.80 Å. In the fourth B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(2), one B(4), and one B(5) atom. The B(3)-B(4) bond length is 1.71 Å. The B(3)-B(5) bond length is 1.75 Å. In the fifth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(3), one B(5), and one B(6) atom. The B(4)-B(5) bond length is 1.78 Å. In the sixth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Cr(1), one B(1), one B(3), and one B(4) atom.