MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(13), one O(8), one O(9), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-57°. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-31°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), and two equivalent O(12) atoms. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(5), one O(7), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. In the sixth Ti site, Ti(6) is bonded to one O(14), one O(2), one O(6), and two equivalent O(9) atoms to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(6)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(8) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Mg(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(4) and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Ti(5), one H(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(5), and two equivalent Ti(2) atoms. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids.
MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(13), one O(8), one O(9), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-57°. The Mg(1)-O(13) bond length is 2.21 Å. The Mg(1)-O(8) bond length is 2.01 Å. The Mg(1)-O(9) bond length is 2.04 Å. Both Mg(1)-O(2) bond lengths are 2.00 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Ti(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-31°. The Ti(1)-O(1) bond length is 1.76 Å. The Ti(1)-O(11) bond length is 2.35 Å. The Ti(1)-O(3) bond length is 2.04 Å. The Ti(1)-O(9) bond length is 2.11 Å. Both Ti(1)-O(14) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(6)O5 trigonal bipyramid, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. The Ti(2)-O(10) bond length is 1.94 Å. The Ti(2)-O(12) bond length is 2.17 Å. The Ti(2)-O(2) bond length is 2.02 Å. The Ti(2)-O(4) bond length is 1.99 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Ti(2)-O(13) bond length. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(5), and two equivalent O(12) atoms. The Ti(3)-O(11) bond length is 2.07 Å. The Ti(3)-O(3) bond length is 1.77 Å. The Ti(3)-O(5) bond length is 1.83 Å. There is one shorter (2.07 Å) and one longer (2.09 Å) Ti(3)-O(12) bond length. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms. The Ti(4)-O(12) bond length is 2.08 Å. The Ti(4)-O(14) bond length is 2.32 Å. The Ti(4)-O(4) bond length is 1.82 Å. The Ti(4)-O(6) bond length is 1.87 Å. Both Ti(4)-O(11) bond lengths are 2.04 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(5), one O(7), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. The Ti(5)-O(1) bond length is 1.96 Å. The Ti(5)-O(13) bond length is 2.09 Å. The Ti(5)-O(5) bond length is 1.86 Å. The Ti(5)-O(7) bond length is 2.31 Å. There is one shorter (1.96 Å) and one longer (2.05 Å) Ti(5)-O(10) bond length. In the sixth Ti site, Ti(6) is bonded to one O(14), one O(2), one O(6), and two equivalent O(9) atoms to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(6)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. The Ti(6)-O(14) bond length is 1.95 Å. The Ti(6)-O(2) bond length is 2.08 Å. The Ti(6)-O(6) bond length is 1.81 Å. Both Ti(6)-O(9) bond lengths are 1.98 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.98 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one O(7) atom. The H(2)-O(4) bond length is 1.66 Å. The H(2)-O(7) bond length is 1.01 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(8) atom. The H(3)-O(8) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. The H(4)-O(3) bond length is 1.69 Å. The H(4)-O(8) bond length is 1.01 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Mg(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(4) and one Ti(6) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Ti(5), one H(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(5), and two equivalent Ti(2) atoms. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids.