LiBaMg6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. Ba(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms.
LiBaMg6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. Both Li(1)-Ba(1) bond lengths are 3.40 Å. Both Li(1)-Mg(1) bond lengths are 3.01 Å. Both Li(1)-Mg(2) bond lengths are 3.39 Å. All Li(1)-Mg(3) bond lengths are 3.22 Å. Ba(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. Both Ba(1)-Mg(4) bond lengths are 3.40 Å. All Ba(1)-Mg(1) bond lengths are 3.57 Å. There are two shorter (3.51 Å) and two longer (3.83 Å) Ba(1)-Mg(3) bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent Mg(4) atoms. There is one shorter (3.28 Å) and one longer (3.29 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 3.22 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.43 Å. All Mg(2)-Mg(3) bond lengths are 3.46 Å. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms. The Mg(3)-Mg(4) bond length is 3.14 Å. There is one shorter (3.13 Å) and one longer (3.44 Å) Mg(3)-Mg(3) bond length. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms.