NaTi6O12 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(4), and one O(9) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the third O site, O(3) is bonded to one Na(1), one Ti(2), one Ti(4), and one Ti(5) atom to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Na(1), one Ti(2), one Ti(5), and one Ti(6) atom to form corner-sharing ONaTi3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(3), one Ti(5), and one Ti(6) atom.
NaTi6O12 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(4), and one O(9) atom. The Na(1)-O(12) bond length is 2.16 Å. The Na(1)-O(3) bond length is 2.27 Å. The Na(1)-O(4) bond length is 2.17 Å. The Na(1)-O(9) bond length is 2.01 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The Ti(1)-O(11) bond length is 2.00 Å. The Ti(1)-O(2) bond length is 2.10 Å. The Ti(1)-O(5) bond length is 2.02 Å. The Ti(1)-O(6) bond length is 2.00 Å. The Ti(1)-O(7) bond length is 2.01 Å. The Ti(1)-O(8) bond length is 2.05 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. The Ti(2)-O(1) bond length is 2.00 Å. The Ti(2)-O(11) bond length is 2.00 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 2.08 Å. The Ti(2)-O(7) bond length is 1.97 Å. The Ti(2)-O(9) bond length is 1.95 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ti(3)-O(1) bond length is 1.97 Å. The Ti(3)-O(10) bond length is 1.95 Å. The Ti(3)-O(12) bond length is 2.06 Å. The Ti(3)-O(2) bond length is 1.90 Å. The Ti(3)-O(4) bond length is 2.03 Å. The Ti(3)-O(6) bond length is 2.10 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Ti(4)-O(10) bond length is 1.97 Å. The Ti(4)-O(3) bond length is 2.15 Å. The Ti(4)-O(5) bond length is 1.99 Å. The Ti(4)-O(6) bond length is 1.94 Å. The Ti(4)-O(7) bond length is 2.01 Å. The Ti(4)-O(8) bond length is 2.08 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Ti(5)-O(1) bond length is 1.99 Å. The Ti(5)-O(11) bond length is 2.02 Å. The Ti(5)-O(12) bond length is 2.10 Å. The Ti(5)-O(3) bond length is 1.99 Å. The Ti(5)-O(8) bond length is 1.92 Å. The Ti(5)-O(9) bond length is 1.94 Å. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The Ti(6)-O(10) bond length is 2.06 Å. The Ti(6)-O(12) bond length is 1.90 Å. The Ti(6)-O(2) bond length is 2.08 Å. The Ti(6)-O(4) bond length is 1.92 Å. The Ti(6)-O(5) bond length is 1.92 Å. The Ti(6)-O(9) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the third O site, O(3) is bonded to one Na(1), one Ti(2), one Ti(4), and one Ti(5) atom to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Na(1), one Ti(2), one Ti(5), and one Ti(6) atom to form corner-sharing ONaTi3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(3), one Ti(5), and one Ti(6) atom.