The material described by Ti5(TeO6)3 crystallizes in the monoclinic C2 space group. 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(10), one O(12), one O(18), one O(2), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(11), one O(14), one O(15), one O(16), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  a cornercorner with one Te(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-61°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(12), one O(16), one O(17), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. In the fifth Ti site, Ti(5) is bonded to two equivalent O(17), two equivalent O(18), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-64°. In the sixth Ti site, Ti(6) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(12), one O(13), one O(17), and one O(9) atom to form distorted TeO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-64°. In the second Te site, Te(2) is bonded to one O(11), one O(18), one O(2), one O(4), one O(6), and one O(7) atom to form TeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third Te site, Te(3) is bonded to one O(14), one O(15), one O(16), one O(3), one O(5), and one O(8) atom to form TeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(6), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(6), and one Te(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(4) and one Te(3) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(5) and one Te(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(6) and one Te(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Te(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ti(1) and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Ti(4), and one Te(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Ti(3) and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one Ti(2) and one Te(3) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one Ti(2) and one Te(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal pyramidal geometry to one Ti(2), one Ti(3), one Ti(4), and one Te(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ti(4), one Ti(5), and one Te(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Te(2) atom. is represented by the CIF card [CIF]
data_Ti5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.633
_cell_length_b   8.633
_cell_length_c   10.521
_cell_angle_alpha   85.193
_cell_angle_beta   85.193
_cell_angle_gamma   62.240
_symmetry_Int_Tables_number   1
_cell_volume   690.505
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.505  0.809  0.001  1.0
  Ti  Ti1  1  0.192  0.114  0.492  1.0
  Ti  Ti2  1  0.354  0.345  0.288  1.0
  Ti  Ti3  1  0.715  0.971  0.792  1.0
  Ti  Ti4  1  0.655  0.646  0.712  1.0
  Ti  Ti5  1  0.020  0.980  0.000  1.0
  Ti  Ti6  1  0.386  0.614  0.500  1.0
  Ti  Ti7  1  0.029  0.285  0.208  1.0
  Ti  Ti8  1  0.886  0.808  0.508  1.0
  Ti  Ti9  1  0.191  0.495  0.999  1.0
  Te  Te10  1  0.866  0.454  0.936  1.0
  Te  Te11  1  0.192  0.809  0.253  1.0
  Te  Te12  1  0.191  0.808  0.747  1.0
  Te  Te13  1  0.864  0.479  0.454  1.0
  Te  Te14  1  0.521  0.136  0.546  1.0
  Te  Te15  1  0.546  0.134  0.064  1.0
  O  O16  1  0.110  0.440  0.870  1.0
  O  O17  1  0.428  0.751  0.796  1.0
  O  O18  1  0.620  0.567  0.538  1.0
  O  O19  1  0.116  0.744  0.426  1.0
  O  O20  1  0.249  0.572  0.204  1.0
  O  O21  1  0.256  0.884  0.574  1.0
  O  O22  1  0.816  0.392  0.309  1.0
  O  O23  1  0.113  0.021  0.833  1.0
  O  O24  1  0.291  0.590  0.665  1.0
  O  O25  1  0.417  0.100  0.399  1.0
  O  O26  1  0.635  0.574  0.033  1.0
  O  O27  1  0.982  0.491  0.101  1.0
  O  O28  1  0.956  0.861  0.688  1.0
  O  O29  1  0.752  0.713  0.848  1.0
  O  O30  1  0.426  0.365  0.967  1.0
  O  O31  1  0.568  0.254  0.221  1.0
  O  O32  1  0.750  0.040  0.455  1.0
  O  O33  1  0.287  0.248  0.152  1.0
  O  O34  1  0.433  0.380  0.462  1.0
  O  O35  1  0.960  0.250  0.545  1.0
  O  O36  1  0.818  0.708  0.382  1.0
  O  O37  1  0.641  0.891  0.626  1.0
  O  O38  1  0.979  0.887  0.167  1.0
  O  O39  1  0.746  0.432  0.779  1.0
  O  O40  1  0.811  0.026  0.924  1.0
  O  O41  1  0.139  0.727  0.920  1.0
  O  O42  1  0.509  0.018  0.899  1.0
  O  O43  1  0.608  0.184  0.691  1.0
  O  O44  1  0.139  0.044  0.312  1.0
  O  O45  1  0.109  0.359  0.374  1.0
  O  O46  1  0.292  0.182  0.618  1.0
  O  O47  1  0.273  0.861  0.080  1.0
  O  O48  1  0.410  0.709  0.335  1.0
  O  O49  1  0.900  0.583  0.601  1.0
  O  O50  1  0.974  0.189  0.076  1.0
  O  O51  1  0.560  0.890  0.130  1.0
[/CIF]
.
The material described by Ti5(TeO6)3 crystallizes in the monoclinic C2 space group. 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(10), one O(12), one O(18), one O(2), and one O(9) atom. In the second Ti site, Ti(2) is bonded to one O(11), one O(14), one O(15), one O(16), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  a cornercorner with one Te(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-61°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(12), one O(16), one O(17), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. In the fifth Ti site, Ti(5) is bonded to two equivalent O(17), two equivalent O(18), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-64°. In the sixth Ti site, Ti(6) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(12), one O(13), one O(17), and one O(9) atom to form distorted TeO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-64°. In the second Te site, Te(2) is bonded to one O(11), one O(18), one O(2), one O(4), one O(6), and one O(7) atom to form TeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third Te site, Te(3) is bonded to one O(14), one O(15), one O(16), one O(3), one O(5), and one O(8) atom to form TeO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(6), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(6), and one Te(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(4) and one Te(3) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(5) and one Te(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(6) and one Te(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Te(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ti(1) and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Ti(4), and one Te(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Ti(3) and one Te(1) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one Ti(2) and one Te(3) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one Ti(2) and one Te(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal pyramidal geometry to one Ti(2), one Ti(3), one Ti(4), and one Te(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ti(4), one Ti(5), and one Te(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Te(2) atom. is represented by the CIF card [CIF]
data_Ti5(TeO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.633
_cell_length_b   8.633
_cell_length_c   10.521
_cell_angle_alpha   85.193
_cell_angle_beta   85.193
_cell_angle_gamma   62.240
_symmetry_Int_Tables_number   1
_cell_volume   690.505
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.505  0.809  0.001  1.0
  Ti  Ti1  1  0.192  0.114  0.492  1.0
  Ti  Ti2  1  0.354  0.345  0.288  1.0
  Ti  Ti3  1  0.715  0.971  0.792  1.0
  Ti  Ti4  1  0.655  0.646  0.712  1.0
  Ti  Ti5  1  0.020  0.980  0.000  1.0
  Ti  Ti6  1  0.386  0.614  0.500  1.0
  Ti  Ti7  1  0.029  0.285  0.208  1.0
  Ti  Ti8  1  0.886  0.808  0.508  1.0
  Ti  Ti9  1  0.191  0.495  0.999  1.0
  Te  Te10  1  0.866  0.454  0.936  1.0
  Te  Te11  1  0.192  0.809  0.253  1.0
  Te  Te12  1  0.191  0.808  0.747  1.0
  Te  Te13  1  0.864  0.479  0.454  1.0
  Te  Te14  1  0.521  0.136  0.546  1.0
  Te  Te15  1  0.546  0.134  0.064  1.0
  O  O16  1  0.110  0.440  0.870  1.0
  O  O17  1  0.428  0.751  0.796  1.0
  O  O18  1  0.620  0.567  0.538  1.0
  O  O19  1  0.116  0.744  0.426  1.0
  O  O20  1  0.249  0.572  0.204  1.0
  O  O21  1  0.256  0.884  0.574  1.0
  O  O22  1  0.816  0.392  0.309  1.0
  O  O23  1  0.113  0.021  0.833  1.0
  O  O24  1  0.291  0.590  0.665  1.0
  O  O25  1  0.417  0.100  0.399  1.0
  O  O26  1  0.635  0.574  0.033  1.0
  O  O27  1  0.982  0.491  0.101  1.0
  O  O28  1  0.956  0.861  0.688  1.0
  O  O29  1  0.752  0.713  0.848  1.0
  O  O30  1  0.426  0.365  0.967  1.0
  O  O31  1  0.568  0.254  0.221  1.0
  O  O32  1  0.750  0.040  0.455  1.0
  O  O33  1  0.287  0.248  0.152  1.0
  O  O34  1  0.433  0.380  0.462  1.0
  O  O35  1  0.960  0.250  0.545  1.0
  O  O36  1  0.818  0.708  0.382  1.0
  O  O37  1  0.641  0.891  0.626  1.0
  O  O38  1  0.979  0.887  0.167  1.0
  O  O39  1  0.746  0.432  0.779  1.0
  O  O40  1  0.811  0.026  0.924  1.0
  O  O41  1  0.139  0.727  0.920  1.0
  O  O42  1  0.509  0.018  0.899  1.0
  O  O43  1  0.608  0.184  0.691  1.0
  O  O44  1  0.139  0.044  0.312  1.0
  O  O45  1  0.109  0.359  0.374  1.0
  O  O46  1  0.292  0.182  0.618  1.0
  O  O47  1  0.273  0.861  0.080  1.0
  O  O48  1  0.410  0.709  0.335  1.0
  O  O49  1  0.900  0.583  0.601  1.0
  O  O50  1  0.974  0.189  0.076  1.0
  O  O51  1  0.560  0.890  0.130  1.0
[/CIF]
.