Mg6CrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cr(1), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Cr(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cr(1) atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Cr2 cuboctahedra, edges with four equivalent Cr(1)Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Cr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent Cr(1)Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.
Mg6CrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cr(1), and two equivalent B(1) atoms. There is one shorter (3.00 Å) and one longer (3.02 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.95 Å. Both Mg(1)-Mg(3) bond lengths are 2.95 Å. Both Mg(1)-Mg(4) bond lengths are 2.98 Å. There is one shorter (3.04 Å) and one longer (3.05 Å) Mg(1)-Cr(1) bond length. There is one shorter (3.02 Å) and one longer (3.06 Å) Mg(1)-B(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Cr(1), and two equivalent B(1) atoms. There is one shorter (2.97 Å) and one longer (3.12 Å) Mg(2)-Mg(3) bond length. Both Mg(2)-Cr(1) bond lengths are 2.94 Å. Both Mg(2)-B(1) bond lengths are 2.91 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cr(1) atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Cr2 cuboctahedra, edges with four equivalent Cr(1)Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.01 Å. Both Mg(3)-Cr(1) bond lengths are 2.89 Å. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 2.86 Å. Cr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent Cr(1)Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.