Mg23Ba6 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Mg(4), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to three equivalent Ba(1), three equivalent Mg(1), three equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of corner and face-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.
Mg23Ba6 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms. All Ba(1)-Mg(1) bond lengths are 3.66 Å. All Ba(1)-Mg(2) bond lengths are 3.85 Å. All Ba(1)-Mg(3) bond lengths are 3.84 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Mg(4), three equivalent Mg(2), and three equivalent Mg(3) atoms. The Mg(1)-Mg(4) bond length is 3.24 Å. All Mg(1)-Mg(2) bond lengths are 3.25 Å. All Mg(1)-Mg(3) bond lengths are 3.31 Å. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to three equivalent Ba(1), three equivalent Mg(1), three equivalent Mg(2), and three equivalent Mg(3) atoms. All Mg(2)-Mg(2) bond lengths are 3.12 Å. All Mg(2)-Mg(3) bond lengths are 3.11 Å. In the third Mg site, Mg(3) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of corner and face-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms.