The crystal structure described by MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(14), one O(2), and two equivalent O(1) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(5)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 TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-20°. 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 distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-33°. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-20°. 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, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-24°. 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 rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted 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 water-like geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees 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 in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), 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)Ti4 trigonal pyramid, corners with two equivalent O(11)Ti4 trigonal pyramids, edges with two equivalent O(14)MgTi4 trigonal bipyramids, and edges with two equivalent O(12)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)MgTi4 trigonal bipyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(11)Ti4 trigonal 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 a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Mg(1), one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(14)MgTi4 trigonal bipyramids,  a cornercorner with one O(12)Ti4 trigonal pyramid, and edges with two equivalent O(11)Ti4 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.466
_cell_length_b   8.289
_cell_length_c   9.640
_cell_angle_alpha   78.902
_cell_angle_beta   100.874
_cell_angle_gamma   153.454
_symmetry_Int_Tables_number   1
_cell_volume   296.470
_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  0.314  0.720  0.975  1.0
  Ti  Ti1  1  0.790  0.257  0.759  1.0
  Ti  Ti2  1  0.256  0.809  0.223  1.0
  Ti  Ti3  1  0.839  0.190  0.483  1.0
  Ti  Ti4  1  0.210  0.879  0.508  1.0
  Ti  Ti5  1  0.873  0.134  0.203  1.0
  Ti  Ti6  1  0.174  0.926  0.816  1.0
  H  H7  1  0.679  0.677  0.135  1.0
  H  H8  1  0.037  0.941  0.223  1.0
  H  H9  1  0.030  0.043  0.952  1.0
  H  H10  1  0.998  0.095  0.782  1.0
  O  O11  1  0.838  0.185  0.961  1.0
  O  O12  1  0.221  0.858  0.035  1.0
  O  O13  1  0.875  0.146  0.676  1.0
  O  O14  1  0.178  0.926  0.313  1.0
  O  O15  1  0.914  0.086  0.395  1.0
  O  O16  1  0.146  0.971  0.612  1.0
  O  O17  1  0.921  0.935  0.148  1.0
  O  O18  1  0.077  0.068  0.857  1.0
  O  O19  1  0.695  0.396  0.816  1.0
  O  O20  1  0.360  0.652  0.175  1.0
  O  O21  1  0.741  0.333  0.546  1.0
  O  O22  1  0.310  0.733  0.455  1.0
  O  O23  1  0.782  0.271  0.261  1.0
  O  O24  1  0.274  0.780  0.764  1.0
[/CIF]
.
The crystal structure described by MgTi6(H2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(14), one O(2), and two equivalent O(1) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(5)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 TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-20°. 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 distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-33°. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. 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,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-20°. 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, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-24°. 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 rectangular see-saw-like geometry to two equivalent Mg(1), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Ti(2), and one Ti(6) atom. In the third O site, O(3) is bonded in a distorted 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 water-like geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees 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 in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), 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)Ti4 trigonal pyramid, corners with two equivalent O(11)Ti4 trigonal pyramids, edges with two equivalent O(14)MgTi4 trigonal bipyramids, and edges with two equivalent O(12)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)MgTi4 trigonal bipyramid, corners with two equivalent O(12)Ti4 trigonal pyramids, edges with two equivalent O(11)Ti4 trigonal 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 a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Mg(1), one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form distorted OMgTi4 trigonal bipyramids that share corners with two equivalent O(14)MgTi4 trigonal bipyramids,  a cornercorner with one O(12)Ti4 trigonal pyramid, and edges with two equivalent O(11)Ti4 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.466
_cell_length_b   8.289
_cell_length_c   9.640
_cell_angle_alpha   78.902
_cell_angle_beta   100.874
_cell_angle_gamma   153.454
_symmetry_Int_Tables_number   1
_cell_volume   296.470
_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  0.314  0.720  0.975  1.0
  Ti  Ti1  1  0.790  0.257  0.759  1.0
  Ti  Ti2  1  0.256  0.809  0.223  1.0
  Ti  Ti3  1  0.839  0.190  0.483  1.0
  Ti  Ti4  1  0.210  0.879  0.508  1.0
  Ti  Ti5  1  0.873  0.134  0.203  1.0
  Ti  Ti6  1  0.174  0.926  0.816  1.0
  H  H7  1  0.679  0.677  0.135  1.0
  H  H8  1  0.037  0.941  0.223  1.0
  H  H9  1  0.030  0.043  0.952  1.0
  H  H10  1  0.998  0.095  0.782  1.0
  O  O11  1  0.838  0.185  0.961  1.0
  O  O12  1  0.221  0.858  0.035  1.0
  O  O13  1  0.875  0.146  0.676  1.0
  O  O14  1  0.178  0.926  0.313  1.0
  O  O15  1  0.914  0.086  0.395  1.0
  O  O16  1  0.146  0.971  0.612  1.0
  O  O17  1  0.921  0.935  0.148  1.0
  O  O18  1  0.077  0.068  0.857  1.0
  O  O19  1  0.695  0.396  0.816  1.0
  O  O20  1  0.360  0.652  0.175  1.0
  O  O21  1  0.741  0.333  0.546  1.0
  O  O22  1  0.310  0.733  0.455  1.0
  O  O23  1  0.782  0.271  0.261  1.0
  O  O24  1  0.274  0.780  0.764  1.0
[/CIF]
.