LiMg6B crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted corner and face-sharing MgLi2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.
LiMg6B crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. Both Li(1)-Mg(3) bond lengths are 2.92 Å. There are two shorter (3.06 Å) and two longer (3.10 Å) Li(1)-Mg(1) bond lengths. All Li(1)-Mg(2) bond lengths are 2.97 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. There is one shorter (3.09 Å) and one longer (3.14 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.00 Å. Both Mg(1)-Mg(3) bond lengths are 2.95 Å. Both Mg(1)-Mg(4) bond lengths are 2.99 Å. Both Mg(1)-B(1) bond lengths are 3.08 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent B(1) atoms. There is one shorter (3.03 Å) and one longer (3.14 Å) Mg(2)-Mg(3) bond length. Both Mg(2)-B(1) bond lengths are 2.90 Å. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted corner and face-sharing MgLi2Mg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.11 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Both Mg(4)-B(1) bond lengths are 2.89 Å. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.