The compound described by CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) 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 49-54°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a 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   5.015
_cell_length_b   5.194
_cell_length_c   5.194
_cell_angle_alpha   119.606
_cell_angle_beta   89.950
_cell_angle_gamma   89.950
_symmetry_Int_Tables_number   1
_cell_volume   117.652
_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  0.500  0.500  1.0
  O  O1  1  0.788  0.864  0.864  1.0
  O  O2  1  0.212  0.136  0.136  1.0
  O  O3  1  0.208  0.502  0.858  1.0
  O  O4  1  0.792  0.142  0.498  1.0
  O  O5  1  0.792  0.498  0.142  1.0
  O  O6  1  0.208  0.858  0.502  1.0
  Ti  Ti7  1  0.000  0.170  0.830  1.0
  Ti  Ti8  1  1.000  0.830  0.170  1.0
[/CIF]
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The compound described by CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) 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 49-54°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a 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   5.015
_cell_length_b   5.194
_cell_length_c   5.194
_cell_angle_alpha   119.606
_cell_angle_beta   89.950
_cell_angle_gamma   89.950
_symmetry_Int_Tables_number   1
_cell_volume   117.652
_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  0.500  0.500  1.0
  O  O1  1  0.788  0.864  0.864  1.0
  O  O2  1  0.212  0.136  0.136  1.0
  O  O3  1  0.208  0.502  0.858  1.0
  O  O4  1  0.792  0.142  0.498  1.0
  O  O5  1  0.792  0.498  0.142  1.0
  O  O6  1  0.208  0.858  0.502  1.0
  Ti  Ti7  1  0.000  0.170  0.830  1.0
  Ti  Ti8  1  1.000  0.830  0.170  1.0
[/CIF]
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