MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(13), one O(9), and two equivalent O(2) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. 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, edges with two equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-34°. 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  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-24°. 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 a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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 TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-21°. 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, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-25°. 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 linear 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 T-shaped geometry to one Mg(1), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded in a rectangular 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 trigonal planar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 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 distorted trigonal planar geometry to one Ti(6), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(6) atoms to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(13)MgTi4 trigonal bipyramid,  a cornercorner with one O(11)Ti4 trigonal pyramid, corners with two equivalent O(9)MgTi3 trigonal pyramids, and edges with two equivalent O(14)Ti4 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one O(13)MgTi4 trigonal bipyramid,  a cornercorner with one O(9)MgTi3 trigonal pyramid, corners with two equivalent O(11)Ti4 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one O(14)Ti4 trigonal pyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(13)MgTi4 trigonal bipyramids, and edges with two equivalent O(11)Ti4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Mg(1), one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(13)MgTi4 trigonal bipyramids,  a cornercorner with one O(9)MgTi3 trigonal pyramid,  a cornercorner with one O(11)Ti4 trigonal pyramid, 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(9)MgTi3 trigonal pyramids, and edges with two equivalent O(11)Ti4 trigonal pyramids.
MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(13), one O(9), and two equivalent O(2) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The Mg(1)-O(1) bond length is 2.06 Å. The Mg(1)-O(13) bond length is 2.04 Å. The Mg(1)-O(9) bond length is 1.96 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, edges with two equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-34°. The Ti(1)-O(1) bond length is 1.81 Å. The Ti(1)-O(11) bond length is 2.28 Å. The Ti(1)-O(3) bond length is 1.93 Å. The Ti(1)-O(9) bond length is 2.19 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Ti(1)-O(14) bond length. 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  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-24°. The Ti(2)-O(10) bond length is 2.20 Å. The Ti(2)-O(12) bond length is 2.08 Å. The Ti(2)-O(2) bond length is 2.00 Å. The Ti(2)-O(4) bond length is 1.90 Å. There is one shorter (1.95 Å) and one longer (1.96 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 2.18 Å. The Ti(3)-O(13) bond length is 2.55 Å. The Ti(3)-O(3) bond length is 1.84 Å. The Ti(3)-O(5) bond length is 1.77 Å. Both Ti(3)-O(12) bond lengths are 2.03 Å. 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 a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. The Ti(4)-O(12) bond length is 2.22 Å. The Ti(4)-O(14) bond length is 2.17 Å. The Ti(4)-O(4) bond length is 1.92 Å. The Ti(4)-O(6) bond length is 1.80 Å. There is one shorter (2.00 Å) and one longer (2.01 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 TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(5)-O(1) bond length is 2.15 Å. The Ti(5)-O(13) bond length is 2.12 Å. The Ti(5)-O(5) bond length is 1.94 Å. The Ti(5)-O(7) bond length is 2.16 Å. There is one shorter (1.93 Å) and one longer (1.97 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, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-25°. The Ti(6)-O(14) bond length is 2.12 Å. The Ti(6)-O(2) bond length is 2.26 Å. The Ti(6)-O(6) bond length is 1.89 Å. The Ti(6)-O(8) bond length is 2.06 Å. Both Ti(6)-O(9) bond lengths are 1.96 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 linear geometry to one O(4) and one O(7) atom. The H(2)-O(4) bond length is 1.45 Å. The H(2)-O(7) bond length is 1.08 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 0.98 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(8) atom. The H(4)-O(3) bond length is 1.49 Å. The H(4)-O(8) bond length is 1.04 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded in a rectangular 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 trigonal planar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 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 distorted trigonal planar geometry to one Ti(6), one H(3), and one H(4) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(6) atoms to form distorted OMgTi3 trigonal pyramids that share  a cornercorner with one O(13)MgTi4 trigonal bipyramid,  a cornercorner with one O(11)Ti4 trigonal pyramid, corners with two equivalent O(9)MgTi3 trigonal pyramids, and edges with two equivalent O(14)Ti4 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one O(13)MgTi4 trigonal bipyramid,  a cornercorner with one O(9)MgTi3 trigonal pyramid, corners with two equivalent O(11)Ti4 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 distorted OTi4 trigonal pyramids that share  a cornercorner with one O(14)Ti4 trigonal pyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(13)MgTi4 trigonal bipyramids, and edges with two equivalent O(11)Ti4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Mg(1), one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(13)MgTi4 trigonal bipyramids,  a cornercorner with one O(9)MgTi3 trigonal pyramid,  a cornercorner with one O(11)Ti4 trigonal pyramid, 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(9)MgTi3 trigonal pyramids, and edges with two equivalent O(11)Ti4 trigonal pyramids.