The crystal structure described by CaTi6(H2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. 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 in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms. 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. 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 26°. 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 a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 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 a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. 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 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 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 to two equivalent Ca(1), one Ti(3), and one Ti(5) atom to form distorted OCa2Ti2 trigonal pyramids that share corners with two equivalent O(6)Ca2Ti2 tetrahedra,  a cornercorner with one O(11)Ti4 trigonal pyramid, corners with two equivalent O(5)Ca2Ti2 trigonal pyramids,  an edgeedge with one O(6)Ca2Ti2 tetrahedra, and  an edgeedge with one O(13)Ti4 trigonal pyramid. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Ti(4), and one Ti(6) atom to form OCa2Ti2 tetrahedra that share corners with two equivalent O(6)Ca2Ti2 tetrahedra, corners with two equivalent O(5)Ca2Ti2 trigonal pyramids, corners with two equivalent O(11)Ti4 trigonal pyramids,  an edgeedge with one O(5)Ca2Ti2 trigonal pyramid, and  an edgeedge with one O(14)Ti4 trigonal pyramid. 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 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 corners with two equivalent O(6)Ca2Ti2 tetrahedra,  a cornercorner with one O(5)Ca2Ti2 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(11)Ti4 trigonal pyramids, and edges with two equivalent O(14)Ti4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms. 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)Ti4 trigonal pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids, and  an edgeedge with one O(5)Ca2Ti2 trigonal pyramid. 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 corners with two equivalent O(14)Ti4 trigonal pyramids,  an edgeedge with one O(6)Ca2Ti2 tetrahedra, and edges with two equivalent O(11)Ti4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.289
_cell_length_b   8.209
_cell_length_c   9.397
_cell_angle_alpha   78.894
_cell_angle_beta   101.141
_cell_angle_gamma   153.203
_symmetry_Int_Tables_number   1
_cell_volume   282.532
_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
  Ca  Ca0  1  0.500  0.529  0.544  1.0
  Ti  Ti1  1  0.785  0.227  0.787  1.0
  Ti  Ti2  1  0.236  0.790  0.216  1.0
  Ti  Ti3  1  0.826  0.188  0.470  1.0
  Ti  Ti4  1  0.186  0.841  0.530  1.0
  Ti  Ti5  1  0.868  0.131  0.178  1.0
  Ti  Ti6  1  0.157  0.889  0.829  1.0
  H  H7  1  0.719  0.708  0.105  1.0
  H  H8  1  0.034  0.922  0.235  1.0
  H  H9  1  0.087  0.094  0.955  1.0
  H  H10  1  0.994  0.094  0.782  1.0
  O  O11  1  0.838  0.165  0.968  1.0
  O  O12  1  0.181  0.851  0.036  1.0
  O  O13  1  0.866  0.123  0.673  1.0
  O  O14  1  0.149  0.889  0.324  1.0
  O  O15  1  0.924  0.082  0.406  1.0
  O  O16  1  0.088  0.942  0.605  1.0
  O  O17  1  0.935  0.942  0.149  1.0
  O  O18  1  0.094  0.079  0.855  1.0
  O  O19  1  0.674  0.367  0.816  1.0
  O  O20  1  0.348  0.648  0.190  1.0
  O  O21  1  0.714  0.311  0.546  1.0
  O  O22  1  0.302  0.713  0.458  1.0
  O  O23  1  0.762  0.256  0.251  1.0
  O  O24  1  0.257  0.764  0.749  1.0
[/CIF]
.
The crystal structure described by CaTi6(H2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. 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 in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms. 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. 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 26°. 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 a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 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 a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. 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 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 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 to two equivalent Ca(1), one Ti(3), and one Ti(5) atom to form distorted OCa2Ti2 trigonal pyramids that share corners with two equivalent O(6)Ca2Ti2 tetrahedra,  a cornercorner with one O(11)Ti4 trigonal pyramid, corners with two equivalent O(5)Ca2Ti2 trigonal pyramids,  an edgeedge with one O(6)Ca2Ti2 tetrahedra, and  an edgeedge with one O(13)Ti4 trigonal pyramid. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Ti(4), and one Ti(6) atom to form OCa2Ti2 tetrahedra that share corners with two equivalent O(6)Ca2Ti2 tetrahedra, corners with two equivalent O(5)Ca2Ti2 trigonal pyramids, corners with two equivalent O(11)Ti4 trigonal pyramids,  an edgeedge with one O(5)Ca2Ti2 trigonal pyramid, and  an edgeedge with one O(14)Ti4 trigonal pyramid. 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 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 corners with two equivalent O(6)Ca2Ti2 tetrahedra,  a cornercorner with one O(5)Ca2Ti2 trigonal pyramid,  a cornercorner with one O(13)Ti4 trigonal pyramid, corners with two equivalent O(11)Ti4 trigonal pyramids, and edges with two equivalent O(14)Ti4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms. 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)Ti4 trigonal pyramid, corners with two equivalent O(13)Ti4 trigonal pyramids, and  an edgeedge with one O(5)Ca2Ti2 trigonal pyramid. 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 corners with two equivalent O(14)Ti4 trigonal pyramids,  an edgeedge with one O(6)Ca2Ti2 tetrahedra, and edges with two equivalent O(11)Ti4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi6(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.289
_cell_length_b   8.209
_cell_length_c   9.397
_cell_angle_alpha   78.894
_cell_angle_beta   101.141
_cell_angle_gamma   153.203
_symmetry_Int_Tables_number   1
_cell_volume   282.532
_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
  Ca  Ca0  1  0.500  0.529  0.544  1.0
  Ti  Ti1  1  0.785  0.227  0.787  1.0
  Ti  Ti2  1  0.236  0.790  0.216  1.0
  Ti  Ti3  1  0.826  0.188  0.470  1.0
  Ti  Ti4  1  0.186  0.841  0.530  1.0
  Ti  Ti5  1  0.868  0.131  0.178  1.0
  Ti  Ti6  1  0.157  0.889  0.829  1.0
  H  H7  1  0.719  0.708  0.105  1.0
  H  H8  1  0.034  0.922  0.235  1.0
  H  H9  1  0.087  0.094  0.955  1.0
  H  H10  1  0.994  0.094  0.782  1.0
  O  O11  1  0.838  0.165  0.968  1.0
  O  O12  1  0.181  0.851  0.036  1.0
  O  O13  1  0.866  0.123  0.673  1.0
  O  O14  1  0.149  0.889  0.324  1.0
  O  O15  1  0.924  0.082  0.406  1.0
  O  O16  1  0.088  0.942  0.605  1.0
  O  O17  1  0.935  0.942  0.149  1.0
  O  O18  1  0.094  0.079  0.855  1.0
  O  O19  1  0.674  0.367  0.816  1.0
  O  O20  1  0.348  0.648  0.190  1.0
  O  O21  1  0.714  0.311  0.546  1.0
  O  O22  1  0.302  0.713  0.458  1.0
  O  O23  1  0.762  0.256  0.251  1.0
  O  O24  1  0.257  0.764  0.749  1.0
[/CIF]
.