MgSc2 is beta-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and four equivalent Sc(3) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Sc8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(1) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(1)Mg4Sc8 cuboctahedra. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(4)Mg2Sc10 cuboctahedra. In the second Sc site, Sc(2) is bonded to two equivalent Mg(1), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Sc(4) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(3)Mg6Sc6 cuboctahedra. In the third Sc site, Sc(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Sc(2), two equivalent Sc(3), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(2)Mg2Sc10 cuboctahedra. In the fourth Sc site, Sc(4) is bonded to two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(2) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(1)Mg6Sc6 cuboctahedra.
MgSc2 is beta-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and four equivalent Sc(3) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Sc8 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.33 Å. Both Mg(1)-Mg(2) bond lengths are 3.29 Å. There is one shorter (3.18 Å) and one longer (3.19 Å) Mg(1)-Sc(1) bond length. There is one shorter (3.17 Å) and one longer (3.19 Å) Mg(1)-Sc(2) bond length. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg(1)-Sc(3) bond lengths. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(1) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(1)Mg4Sc8 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.33 Å. There is one shorter (3.18 Å) and one longer (3.19 Å) Mg(2)-Sc(3) bond length. There is one shorter (3.17 Å) and one longer (3.18 Å) Mg(2)-Sc(4) bond length. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg(2)-Sc(1) bond lengths. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(4)Mg2Sc10 cuboctahedra. Both Sc(1)-Sc(1) bond lengths are 3.33 Å. Both Sc(1)-Sc(2) bond lengths are 3.28 Å. Both Sc(1)-Sc(4) bond lengths are 3.29 Å. In the second Sc site, Sc(2) is bonded to two equivalent Mg(1), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Sc(4) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(3)Mg6Sc6 cuboctahedra. Both Sc(2)-Sc(2) bond lengths are 3.33 Å. Both Sc(2)-Sc(3) bond lengths are 3.29 Å. All Sc(2)-Sc(4) bond lengths are 3.21 Å. In the third Sc site, Sc(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Sc(2), two equivalent Sc(3), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(2)Mg2Sc10 cuboctahedra. Both Sc(3)-Sc(3) bond lengths are 3.33 Å. Both Sc(3)-Sc(4) bond lengths are 3.28 Å. In the fourth Sc site, Sc(4) is bonded to two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(2) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(1)Mg6Sc6 cuboctahedra. Both Sc(4)-Sc(4) bond lengths are 3.33 Å.