BaTi6O12 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the third O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fifth O site, O(7) is bonded to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBaTi3 trigonal pyramids. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the seventh O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the eighth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom.
BaTi6O12 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Both Ba(1)-O(3) bond lengths are 3.22 Å. Both Ba(1)-O(5) bond lengths are 2.79 Å. Both Ba(1)-O(6) bond lengths are 3.17 Å. Both Ba(1)-O(7) bond lengths are 2.80 Å. Both Ba(1)-O(8) bond lengths are 3.19 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Ti(1)-O(1) bond length is 1.96 Å. The Ti(1)-O(2) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.93 Å. The Ti(1)-O(8) bond length is 2.02 Å. There is one shorter (2.00 Å) and one longer (2.07 Å) Ti(1)-O(7) bond length. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ti(2)-O(4) bond length is 1.92 Å. The Ti(2)-O(8) bond length is 2.01 Å. Both Ti(2)-O(2) bond lengths are 1.97 Å. Both Ti(2)-O(7) bond lengths are 1.98 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Ti(3)-O(1) bond length is 1.92 Å. The Ti(3)-O(6) bond length is 2.01 Å. Both Ti(3)-O(3) bond lengths are 1.99 Å. Both Ti(3)-O(5) bond lengths are 1.97 Å. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ti(4)-O(2) bond length is 1.91 Å. The Ti(4)-O(3) bond length is 2.01 Å. The Ti(4)-O(4) bond length is 1.96 Å. The Ti(4)-O(6) bond length is 2.03 Å. There is one shorter (2.02 Å) and one longer (2.06 Å) Ti(4)-O(5) bond length. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the third O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(3), and two equivalent Ti(4) atoms. In the fifth O site, O(7) is bonded to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBaTi3 trigonal pyramids. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the seventh O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the eighth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom.