CsMg6B crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to two equivalent Cs(1), one Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a water-like geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms.
CsMg6B crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. Both Cs(1)-Cs(1) bond lengths are 3.49 Å. Both Cs(1)-Mg(1) bond lengths are 3.99 Å. Both Cs(1)-Mg(3) bond lengths are 3.86 Å. All Cs(1)-Mg(2) bond lengths are 3.93 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Mg(4), and one B(1) atom. Both Mg(1)-Mg(4) bond lengths are 3.26 Å. The Mg(1)-B(1) bond length is 2.83 Å. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to two equivalent Cs(1), one Mg(4), and two equivalent B(1) atoms. The Mg(2)-Mg(4) bond length is 3.32 Å. Both Mg(2)-B(1) bond lengths are 2.47 Å. In the third Mg site, Mg(3) is bonded in a water-like geometry to two equivalent Cs(1) and two equivalent B(1) atoms. Both Mg(3)-B(1) bond lengths are 2.32 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. Both Mg(4)-Mg(4) bond lengths are 3.49 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms.