CaMg6B crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(2), and two equivalent B(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mg(3), one Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ca(1), 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 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and four equivalent Mg(2) atoms.
CaMg6B crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(2), and two equivalent B(1) atoms. Both Ca(1)-Mg(3) bond lengths are 3.16 Å. All Ca(1)-Mg(2) bond lengths are 3.15 Å. Both Ca(1)-B(1) bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Mg(3), two equivalent Mg(4), and one B(1) atom. Both Mg(1)-Mg(3) bond lengths are 2.97 Å. Both Mg(1)-Mg(4) bond lengths are 3.32 Å. The Mg(1)-B(1) bond length is 2.47 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mg(3), one Mg(4), and two equivalent B(1) atoms. The Mg(2)-Mg(3) bond length is 3.35 Å. The Mg(2)-Mg(4) bond length is 3.20 Å. Both Mg(2)-B(1) bond lengths are 2.68 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.03 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and four equivalent Mg(2) atoms.