The crystal structure described by CaTi(GeO3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ge(1)O4 trigonal pyramids and edges with two equivalent Ti(1)O6 octahedra. Ge(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form GeO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra and corners with two equivalent Ge(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ge(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_CaTi(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.045
_cell_length_b   7.045
_cell_length_c   5.328
_cell_angle_alpha   79.246
_cell_angle_beta   79.246
_cell_angle_gamma   77.058
_symmetry_Int_Tables_number   1
_cell_volume   250.300
_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  0.663  0.337  0.250  1.0
  Ca  Ca1  1  0.337  0.663  0.750  1.0
  Ti  Ti2  1  0.098  0.902  0.250  1.0
  Ti  Ti3  1  0.902  0.098  0.750  1.0
  Ge  Ge4  1  0.596  0.849  0.143  1.0
  Ge  Ge5  1  0.151  0.404  0.357  1.0
  Ge  Ge6  1  0.404  0.151  0.857  1.0
  Ge  Ge7  1  0.849  0.596  0.643  1.0
  O  O8  1  0.666  0.639  0.420  1.0
  O  O9  1  0.361  0.334  0.080  1.0
  O  O10  1  0.334  0.361  0.580  1.0
  O  O11  1  0.639  0.666  0.920  1.0
  O  O12  1  0.867  0.341  0.853  1.0
  O  O13  1  0.659  0.133  0.647  1.0
  O  O14  1  0.133  0.659  0.147  1.0
  O  O15  1  0.341  0.867  0.353  1.0
  O  O16  1  0.810  0.980  0.112  1.0
  O  O17  1  0.020  0.190  0.388  1.0
  O  O18  1  0.190  0.020  0.888  1.0
  O  O19  1  0.980  0.810  0.612  1.0
[/CIF]
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The crystal structure described by CaTi(GeO3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ge(1)O4 trigonal pyramids and edges with two equivalent Ti(1)O6 octahedra. Ge(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form GeO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra and corners with two equivalent Ge(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ge(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_CaTi(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.045
_cell_length_b   7.045
_cell_length_c   5.328
_cell_angle_alpha   79.246
_cell_angle_beta   79.246
_cell_angle_gamma   77.058
_symmetry_Int_Tables_number   1
_cell_volume   250.300
_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  0.663  0.337  0.250  1.0
  Ca  Ca1  1  0.337  0.663  0.750  1.0
  Ti  Ti2  1  0.098  0.902  0.250  1.0
  Ti  Ti3  1  0.902  0.098  0.750  1.0
  Ge  Ge4  1  0.596  0.849  0.143  1.0
  Ge  Ge5  1  0.151  0.404  0.357  1.0
  Ge  Ge6  1  0.404  0.151  0.857  1.0
  Ge  Ge7  1  0.849  0.596  0.643  1.0
  O  O8  1  0.666  0.639  0.420  1.0
  O  O9  1  0.361  0.334  0.080  1.0
  O  O10  1  0.334  0.361  0.580  1.0
  O  O11  1  0.639  0.666  0.920  1.0
  O  O12  1  0.867  0.341  0.853  1.0
  O  O13  1  0.659  0.133  0.647  1.0
  O  O14  1  0.133  0.659  0.147  1.0
  O  O15  1  0.341  0.867  0.353  1.0
  O  O16  1  0.810  0.980  0.112  1.0
  O  O17  1  0.020  0.190  0.388  1.0
  O  O18  1  0.190  0.020  0.888  1.0
  O  O19  1  0.980  0.810  0.612  1.0
[/CIF]
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