MgTiBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the second Mg site, Mg(2) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(8) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. In the second Ti site, Ti(2) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. 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(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms to form OMg2Ti2 tetrahedra that share corners with two equivalent O(3)Mg2Ti2 tetrahedra and corners with four equivalent O(6)Mg2TiB tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one B(1) atom. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(2), and one B(2) atom to form distorted OMg2TiB tetrahedra that share corners with two equivalent O(6)Mg2TiB tetrahedra and corners with four equivalent O(3)Mg2Ti2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(2), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Mg(2), one Ti(1), and one B(2) atom.
MgTiBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Mg(1)-O(3) bond length is 2.04 Å. The Mg(1)-O(7) bond length is 2.16 Å. Both Mg(1)-O(2) bond lengths are 2.04 Å. Both Mg(1)-O(6) bond lengths are 2.19 Å. In the second Mg site, Mg(2) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(8) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Mg(2)-O(3) bond length is 2.06 Å. The Mg(2)-O(5) bond length is 2.10 Å. Both Mg(2)-O(4) bond lengths are 2.16 Å. Both Mg(2)-O(8) bond lengths are 2.13 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. The Ti(1)-O(4) bond length is 1.92 Å. The Ti(1)-O(8) bond length is 2.18 Å. Both Ti(1)-O(1) bond lengths are 2.05 Å. Both Ti(1)-O(5) bond lengths are 2.21 Å. In the second Ti site, Ti(2) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. The Ti(2)-O(4) bond length is 1.97 Å. The Ti(2)-O(6) bond length is 2.14 Å. Both Ti(2)-O(3) bond lengths are 1.97 Å. Both Ti(2)-O(7) bond lengths are 2.21 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(5), and one O(7) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(5) bond length is 1.40 Å. The B(1)-O(7) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. The B(2)-O(2) bond length is 1.36 Å. The B(2)-O(6) bond length is 1.41 Å. The B(2)-O(8) bond length is 1.42 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms to form OMg2Ti2 tetrahedra that share corners with two equivalent O(3)Mg2Ti2 tetrahedra and corners with four equivalent O(6)Mg2TiB tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one B(1) atom. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(2), and one B(2) atom to form distorted OMg2TiB tetrahedra that share corners with two equivalent O(6)Mg2TiB tetrahedra and corners with four equivalent O(3)Mg2Ti2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(2), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Mg(2), one Ti(1), and one B(2) atom.