MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(5), one O(9), and two equivalent O(6) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms. 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 a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. 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 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 are 19°. In the sixth Ti site, Ti(6) is bonded to one O(14), one O(2), one O(6), one O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-20°. 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 linear 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 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 linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(2) and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees 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 non-coplanar geometry to one Ti(2), one Ti(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(3), and one Ti(5) atom. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(4), and one Ti(6) atom to form distorted OMg2Ti2 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(6)Mg2Ti2 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and  an edgeedge with one O(14)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ti(5), one H(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ti(6), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded in a 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 Mg(1), one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form distorted OMgTi4 square pyramids that share corners with two equivalent O(11)MgTi4 square pyramids,  a cornercorner with one O(13)Ti4 trigonal pyramid, edges with two equivalent O(6)Mg2Ti2 trigonal pyramids, edges with two equivalent O(12)Ti4 trigonal pyramids, and edges with two equivalent O(14)Ti4 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 OTi4 trigonal pyramids that share  a cornercorner with one O(6)Mg2Ti2 trigonal pyramid,  a cornercorner with one O(14)Ti4 trigonal pyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and edges with two equivalent O(13)Ti4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form OTi4 trigonal pyramids that share  a cornercorner with one O(11)MgTi4 square pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids, and edges with two equivalent O(12)Ti4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(14)Ti4 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and  an edgeedge with one O(6)Mg2Ti2 trigonal pyramid.
MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(5), one O(9), and two equivalent O(6) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Mg(1)-O(11) bond length is 2.29 Å. The Mg(1)-O(5) bond length is 1.98 Å. The Mg(1)-O(9) bond length is 2.19 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Mg(1)-O(6) bond length. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms. The Ti(1)-O(1) bond length is 1.78 Å. The Ti(1)-O(11) bond length is 2.38 Å. The Ti(1)-O(3) bond length is 1.94 Å. The Ti(1)-O(9) bond length is 2.15 Å. Both Ti(1)-O(14) bond lengths are 2.00 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 a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. The Ti(2)-O(10) bond length is 2.04 Å. The Ti(2)-O(12) bond length is 2.23 Å. The Ti(2)-O(2) bond length is 1.81 Å. The Ti(2)-O(4) bond length is 2.07 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Ti(2)-O(13) bond length. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms. The Ti(3)-O(11) bond length is 2.46 Å. The Ti(3)-O(13) bond length is 2.15 Å. The Ti(3)-O(3) bond length is 1.84 Å. The Ti(3)-O(5) bond length is 1.76 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Ti(3)-O(12) bond length. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. The Ti(4)-O(12) bond length is 2.04 Å. The Ti(4)-O(14) bond length is 2.14 Å. The Ti(4)-O(4) bond length is 1.96 Å. The Ti(4)-O(6) bond length is 1.95 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Ti(4)-O(11) bond length. 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 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 are 19°. The Ti(5)-O(1) bond length is 1.86 Å. The Ti(5)-O(13) bond length is 2.10 Å. The Ti(5)-O(5) bond length is 2.31 Å. The Ti(5)-O(7) bond length is 1.98 Å. There is one shorter (1.96 Å) and one longer (1.99 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), one O(8), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-20°. The Ti(6)-O(14) bond length is 2.07 Å. The Ti(6)-O(2) bond length is 1.84 Å. The Ti(6)-O(6) bond length is 2.19 Å. The Ti(6)-O(8) bond length is 2.12 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Ti(6)-O(9) bond length. 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 linear geometry to one O(4) and one O(7) atom. The H(2)-O(4) bond length is 1.03 Å. The H(2)-O(7) bond length is 1.57 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 1.01 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) and one O(8) atom. The H(4)-O(3) bond length is 1.73 Å. The H(4)-O(8) bond length is 1.00 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(2) and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees 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 non-coplanar geometry to one Ti(2), one Ti(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(3), and one Ti(5) atom. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(4), and one Ti(6) atom to form distorted OMg2Ti2 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(6)Mg2Ti2 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and  an edgeedge with one O(14)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ti(5), one H(1), and one H(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ti(6), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded in a 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 Mg(1), one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form distorted OMgTi4 square pyramids that share corners with two equivalent O(11)MgTi4 square pyramids,  a cornercorner with one O(13)Ti4 trigonal pyramid, edges with two equivalent O(6)Mg2Ti2 trigonal pyramids, edges with two equivalent O(12)Ti4 trigonal pyramids, and edges with two equivalent O(14)Ti4 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 OTi4 trigonal pyramids that share  a cornercorner with one O(6)Mg2Ti2 trigonal pyramid,  a cornercorner with one O(14)Ti4 trigonal pyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and edges with two equivalent O(13)Ti4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form OTi4 trigonal pyramids that share  a cornercorner with one O(11)MgTi4 square pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids, and edges with two equivalent O(12)Ti4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(14)Ti4 trigonal pyramids, edges with two equivalent O(11)MgTi4 square pyramids, and  an edgeedge with one O(6)Mg2Ti2 trigonal pyramid.