CsMg6Sb crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 16-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent Sb(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one Cs(1), two equivalent Mg(4), and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Mg(2), and one Sb(1) atom. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Cs(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(3), and four equivalent Mg(1) atoms.
CsMg6Sb crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 16-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), four equivalent Mg(4), and two equivalent Sb(1) atoms. Both Cs(1)-Cs(1) bond lengths are 4.26 Å. Both Cs(1)-Mg(1) bond lengths are 3.99 Å. Both Cs(1)-Mg(2) bond lengths are 3.69 Å. All Cs(1)-Mg(3) bond lengths are 4.00 Å. All Cs(1)-Mg(4) bond lengths are 4.28 Å. Both Cs(1)-Sb(1) bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one Cs(1), two equivalent Mg(4), and two equivalent Sb(1) atoms. Both Mg(1)-Mg(4) bond lengths are 3.30 Å. Both Mg(1)-Sb(1) bond lengths are 2.90 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.54 Å. All Mg(2)-Mg(3) bond lengths are 3.17 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Mg(2), and one Sb(1) atom. The Mg(3)-Sb(1) bond length is 3.09 Å. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to four equivalent Cs(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(3), and four equivalent Mg(1) atoms.