MgBO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(6), two equivalent O(2), and three equivalent O(5) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the second Mg site, Mg(2) is bonded to one O(4), two equivalent O(6), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded to three equivalent Mg(1) and one B(2) atom to form a mixture of distorted corner and edge-sharing OMg3B tetrahedra. In the second O site, O(6) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Mg(2) atoms. In the third O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Mg(2) and one B(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one B(2) atom.
MgBO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(6), two equivalent O(2), and three equivalent O(5) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Mg(1)-O(6) bond length is 2.04 Å. There is one shorter (2.12 Å) and one longer (2.16 Å) Mg(1)-O(2) bond length. There are a spread of Mg(1)-O(5) bond distances ranging from 2.07-2.16 Å. In the second Mg site, Mg(2) is bonded to one O(4), two equivalent O(6), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Mg(2)-O(4) bond length is 2.04 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Mg(2)-O(6) bond length. There are a spread of Mg(2)-O(1) bond distances ranging from 2.14-2.25 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.41 Å. The B(2)-O(4) bond length is 1.36 Å. The B(2)-O(5) bond length is 1.36 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to three equivalent Mg(1) and one B(2) atom to form a mixture of distorted corner and edge-sharing OMg3B tetrahedra. In the second O site, O(6) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Mg(2) atoms. In the third O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Mg(2) and one B(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one B(2) atom.