The structure described by MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(13), one O(7), one O(9), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent 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)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. 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 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 3-28°. 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 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. 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 corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. 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 distorted 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 21-28°. 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 single-bond geometry to one O(4) 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 linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted square co-planar 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 distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 single-bond geometry to one Mg(1), one Ti(5), and one H(1) 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 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 tetrahedra. 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. is represented by the CIF file [CIF]
data_MgTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   8.315
_cell_length_c   9.508
_cell_angle_alpha   83.749
_cell_angle_beta   96.808
_cell_angle_gamma   152.044
_symmetry_Int_Tables_number   1
_cell_volume   278.146
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.543  0.290  0.069  1.0
  Ti  Ti1  1  0.798  0.258  0.790  1.0
  Ti  Ti2  1  0.255  0.765  0.225  1.0
  Ti  Ti3  1  0.897  0.237  0.487  1.0
  Ti  Ti4  1  0.108  0.767  0.537  1.0
  Ti  Ti5  1  0.989  0.241  0.169  1.0
  Ti  Ti6  1  0.041  0.794  0.824  1.0
  H  H7  1  0.955  0.930  0.128  1.0
  H  H8  1  0.083  0.942  0.316  1.0
  H  H9  1  0.966  0.022  0.934  1.0
  H  H10  1  0.881  0.982  0.768  1.0
  O  O11  1  0.896  0.245  0.961  1.0
  O  O12  1  0.096  0.780  0.053  1.0
  O  O13  1  0.958  0.216  0.670  1.0
  O  O14  1  0.038  0.789  0.338  1.0
  O  O15  1  0.048  0.220  0.366  1.0
  O  O16  1  0.945  0.797  0.632  1.0
  O  O17  1  0.186  0.179  0.116  1.0
  O  O18  1  0.855  0.879  0.854  1.0
  O  O19  1  0.570  0.290  0.855  1.0
  O  O20  1  0.474  0.739  0.160  1.0
  O  O21  1  0.672  0.269  0.548  1.0
  O  O22  1  0.333  0.747  0.440  1.0
  O  O23  1  0.750  0.265  0.226  1.0
  O  O24  1  0.248  0.762  0.744  1.0
[/CIF]
.
The structure described by MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(13), one O(7), one O(9), and two equivalent O(2) atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent 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)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. 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 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 3-28°. 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 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. 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 corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. 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 distorted 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 21-28°. 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 single-bond geometry to one O(4) 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 linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted square co-planar 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 distorted trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 single-bond geometry to one Mg(1), one Ti(5), and one H(1) 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 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 tetrahedra. 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. is represented by the CIF file [CIF]
data_MgTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   8.315
_cell_length_c   9.508
_cell_angle_alpha   83.749
_cell_angle_beta   96.808
_cell_angle_gamma   152.044
_symmetry_Int_Tables_number   1
_cell_volume   278.146
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.543  0.290  0.069  1.0
  Ti  Ti1  1  0.798  0.258  0.790  1.0
  Ti  Ti2  1  0.255  0.765  0.225  1.0
  Ti  Ti3  1  0.897  0.237  0.487  1.0
  Ti  Ti4  1  0.108  0.767  0.537  1.0
  Ti  Ti5  1  0.989  0.241  0.169  1.0
  Ti  Ti6  1  0.041  0.794  0.824  1.0
  H  H7  1  0.955  0.930  0.128  1.0
  H  H8  1  0.083  0.942  0.316  1.0
  H  H9  1  0.966  0.022  0.934  1.0
  H  H10  1  0.881  0.982  0.768  1.0
  O  O11  1  0.896  0.245  0.961  1.0
  O  O12  1  0.096  0.780  0.053  1.0
  O  O13  1  0.958  0.216  0.670  1.0
  O  O14  1  0.038  0.789  0.338  1.0
  O  O15  1  0.048  0.220  0.366  1.0
  O  O16  1  0.945  0.797  0.632  1.0
  O  O17  1  0.186  0.179  0.116  1.0
  O  O18  1  0.855  0.879  0.854  1.0
  O  O19  1  0.570  0.290  0.855  1.0
  O  O20  1  0.474  0.739  0.160  1.0
  O  O21  1  0.672  0.269  0.548  1.0
  O  O22  1  0.333  0.747  0.440  1.0
  O  O23  1  0.750  0.265  0.226  1.0
  O  O24  1  0.248  0.762  0.744  1.0
[/CIF]
.