Mg14BBi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to two equivalent Mg(7), one B(1), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(7), and one Bi(1) atom. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Mg(1), two equivalent Mg(4), two equivalent Mg(7), and one B(1) atom. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Bi(1) atom. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Mg(6) atoms. Bi(1) is bonded in a 10-coordinate geometry to two equivalent Mg(7), four equivalent Mg(3), and four equivalent Mg(5) atoms.
Mg14BBi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.28 Å. Both Mg(1)-Mg(6) bond lengths are 3.16 Å. There are two shorter (3.18 Å) and two longer (3.20 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.17 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.08 Å. There are two shorter (3.13 Å) and two longer (3.26 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.29 Å. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to two equivalent Mg(7), one B(1), and two equivalent Bi(1) atoms. Both Mg(3)-Mg(7) bond lengths are 3.14 Å. The Mg(3)-B(1) bond length is 2.56 Å. There is one shorter (3.06 Å) and one longer (3.33 Å) Mg(3)-Bi(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There is one shorter (3.20 Å) and one longer (3.36 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.25 Å. Both Mg(4)-Mg(6) bond lengths are 3.21 Å. Both Mg(4)-Mg(7) bond lengths are 3.08 Å. In the fifth Mg site, Mg(5) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(7), and one Bi(1) atom. There is one shorter (3.15 Å) and one longer (3.26 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Bi(1) bond length is 3.05 Å. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Mg(1), two equivalent Mg(4), two equivalent Mg(7), and one B(1) atom. Both Mg(6)-Mg(7) bond lengths are 3.29 Å. The Mg(6)-B(1) bond length is 2.68 Å. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one Bi(1) atom. The Mg(7)-Bi(1) bond length is 3.18 Å. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(3) and two equivalent Mg(6) atoms. Bi(1) is bonded in a 10-coordinate geometry to two equivalent Mg(7), four equivalent Mg(3), and four equivalent Mg(5) atoms.