The compound described by CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.237
_cell_length_c   7.237
_cell_angle_alpha   76.716
_cell_angle_beta   69.449
_cell_angle_gamma   69.449
_symmetry_Int_Tables_number   1
_cell_volume   236.233
_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
  Ca  Ca0  1  0.250  0.252  0.248  1.0
  Ca  Ca1  1  0.750  0.748  0.752  1.0
  Ti  Ti2  1  0.978  0.855  0.179  1.0
  Ti  Ti3  1  0.522  0.321  0.645  1.0
  Ti  Ti4  1  0.022  0.145  0.821  1.0
  Ti  Ti5  1  0.478  0.679  0.355  1.0
  O  O6  1  0.464  0.400  0.392  1.0
  O  O7  1  0.036  0.108  0.100  1.0
  O  O8  1  0.536  0.600  0.608  1.0
  O  O9  1  0.964  0.892  0.900  1.0
  O  O10  1  0.066  0.791  0.428  1.0
  O  O11  1  0.434  0.072  0.709  1.0
  O  O12  1  0.934  0.209  0.572  1.0
  O  O13  1  0.566  0.928  0.291  1.0
  O  O14  1  0.917  0.580  0.222  1.0
  O  O15  1  0.583  0.278  0.920  1.0
  O  O16  1  0.083  0.420  0.778  1.0
  O  O17  1  0.417  0.722  0.080  1.0
[/CIF]
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The compound described by CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.237
_cell_length_c   7.237
_cell_angle_alpha   76.716
_cell_angle_beta   69.449
_cell_angle_gamma   69.449
_symmetry_Int_Tables_number   1
_cell_volume   236.233
_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
  Ca  Ca0  1  0.250  0.252  0.248  1.0
  Ca  Ca1  1  0.750  0.748  0.752  1.0
  Ti  Ti2  1  0.978  0.855  0.179  1.0
  Ti  Ti3  1  0.522  0.321  0.645  1.0
  Ti  Ti4  1  0.022  0.145  0.821  1.0
  Ti  Ti5  1  0.478  0.679  0.355  1.0
  O  O6  1  0.464  0.400  0.392  1.0
  O  O7  1  0.036  0.108  0.100  1.0
  O  O8  1  0.536  0.600  0.608  1.0
  O  O9  1  0.964  0.892  0.900  1.0
  O  O10  1  0.066  0.791  0.428  1.0
  O  O11  1  0.434  0.072  0.709  1.0
  O  O12  1  0.934  0.209  0.572  1.0
  O  O13  1  0.566  0.928  0.291  1.0
  O  O14  1  0.917  0.580  0.222  1.0
  O  O15  1  0.583  0.278  0.920  1.0
  O  O16  1  0.083  0.420  0.778  1.0
  O  O17  1  0.417  0.722  0.080  1.0
[/CIF]
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