CaMgB6O17 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one B(2), and one O(9) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent O(3) atoms. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one O(2) atom. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one B(1), and one O(1) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom.
CaMgB6O17 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. Both Ca(1)-O(6) bond lengths are 2.59 Å. Both Ca(1)-O(7) bond lengths are 2.68 Å. Both Ca(1)-O(8) bond lengths are 2.34 Å. Both Ca(1)-O(9) bond lengths are 2.38 Å. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 2.06 Å. Both Mg(1)-O(2) bond lengths are 2.69 Å. Both Mg(1)-O(3) bond lengths are 1.98 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(3) bond length is 1.50 Å. The B(1)-O(4) bond length is 1.46 Å. The B(1)-O(5) bond length is 1.46 Å. The B(1)-O(6) bond length is 1.50 Å. In the second B site, B(2) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. The B(2)-O(6) bond length is 1.43 Å. The B(2)-O(7) bond length is 1.43 Å. The B(2)-O(8) bond length is 1.49 Å. The B(2)-O(9) bond length is 1.57 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. The B(3)-O(4) bond length is 1.37 Å. The B(3)-O(5) bond length is 1.36 Å. The B(3)-O(7) bond length is 1.41 Å. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the fourth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one B(2), and one O(9) atom. The O(9)-O(9) bond length is 1.40 Å. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent O(3) atoms. Both O(1)-O(3) bond lengths are 1.77 Å. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one O(2) atom. The O(2)-O(2) bond length is 1.23 Å. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one B(1), and one O(1) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the ninth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom.