CsMg6Si crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Mg(4), four equivalent Mg(2), and two equivalent Si(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one Si(1) atom. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Si(1) atoms. In the third Mg site, Mg(3) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), and four equivalent Mg(2) atoms.
CsMg6Si crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Mg(4), four equivalent Mg(2), and two equivalent Si(1) atoms. Both Cs(1)-Mg(4) bond lengths are 4.09 Å. All Cs(1)-Mg(2) bond lengths are 4.08 Å. Both Cs(1)-Si(1) bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one Si(1) atom. Both Mg(1)-Mg(3) bond lengths are 3.01 Å. Both Mg(1)-Mg(4) bond lengths are 3.03 Å. The Mg(1)-Si(1) bond length is 2.73 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Si(1) atoms. The Mg(2)-Mg(3) bond length is 3.32 Å. The Mg(2)-Mg(4) bond length is 3.32 Å. Both Mg(2)-Si(1) bond lengths are 2.86 Å. In the third Mg site, Mg(3) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.09 Å. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), and four equivalent Mg(2) atoms.