CsMg6Mo crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing CsMg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Cs(1), two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(2), and one Mo(1) atom. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(2) atoms.
CsMg6Mo crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing CsMg12 cuboctahedra. Both Cs(1)-Mg(3) bond lengths are 3.67 Å. Both Cs(1)-Mg(4) bond lengths are 3.69 Å. There are two shorter (3.63 Å) and two longer (3.65 Å) Cs(1)-Mg(1) bond lengths. All Cs(1)-Mg(2) bond lengths are 3.66 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Cs(1), two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(2), and one Mo(1) atom. Both Mg(1)-Mg(3) bond lengths are 3.31 Å. Both Mg(1)-Mg(4) bond lengths are 3.23 Å. There are two shorter (3.26 Å) and two longer (3.29 Å) Mg(1)-Mg(2) bond lengths. The Mg(1)-Mo(1) bond length is 3.57 Å. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Both Mg(2)-Mo(1) bond lengths are 2.83 Å. In the third Mg site, Mg(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Both Mg(3)-Mo(1) bond lengths are 2.84 Å. In the fourth Mg site, Mg(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Both Mg(4)-Mo(1) bond lengths are 2.82 Å. Mo(1) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(2) atoms.