La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 24-coordinate geometry to two equivalent B(3), two equivalent B(5), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Sm site, Sm(2) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. La(1) is bonded in a 24-coordinate geometry to four equivalent B(4), four equivalent B(5), eight equivalent B(1), and eight equivalent B(2) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(2), one B(3), one B(5), and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(1), two equivalent B(2), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), one B(3), and four equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(4), and four equivalent B(2) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent La(1), one B(5), and four equivalent B(1) atoms.
La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 24-coordinate geometry to two equivalent B(3), two equivalent B(5), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. Both Sm(1)-B(3) bond lengths are 3.03 Å. Both Sm(1)-B(5) bond lengths are 3.07 Å. All Sm(1)-B(4) bond lengths are 3.01 Å. There are four shorter (3.03 Å) and four longer (3.06 Å) Sm(1)-B(1) bond lengths. There are four shorter (3.01 Å) and four longer (3.02 Å) Sm(1)-B(2) bond lengths. In the second Sm site, Sm(2) is bonded in a 24-coordinate geometry to four equivalent B(3), four equivalent B(4), eight equivalent B(1), and eight equivalent B(2) atoms. All Sm(2)-B(3) bond lengths are 3.01 Å. All Sm(2)-B(4) bond lengths are 3.05 Å. All Sm(2)-B(1) bond lengths are 3.01 Å. All Sm(2)-B(2) bond lengths are 3.05 Å. La(1) is bonded in a 24-coordinate geometry to four equivalent B(4), four equivalent B(5), eight equivalent B(1), and eight equivalent B(2) atoms. All La(1)-B(4) bond lengths are 3.05 Å. All La(1)-B(5) bond lengths are 3.01 Å. All La(1)-B(1) bond lengths are 3.02 Å. All La(1)-B(2) bond lengths are 3.05 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(2), one B(3), one B(5), and two equivalent B(1) atoms. The B(1)-B(2) bond length is 1.65 Å. The B(1)-B(3) bond length is 1.75 Å. The B(1)-B(5) bond length is 1.75 Å. Both B(1)-B(1) bond lengths are 1.75 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(1), two equivalent B(2), and two equivalent B(4) atoms. Both B(2)-B(2) bond lengths are 1.75 Å. Both B(2)-B(4) bond lengths are 1.75 Å. In the third B site, B(3) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), one B(3), and four equivalent B(1) atoms. The B(3)-B(3) bond length is 1.64 Å. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to one Sm(2), two equivalent Sm(1), one La(1), one B(4), and four equivalent B(2) atoms. The B(4)-B(4) bond length is 1.65 Å. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent La(1), one B(5), and four equivalent B(1) atoms. The B(5)-B(5) bond length is 1.66 Å.