The structure described by CaTi(SiO3)2 is Esseneite structured and 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 Si(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ti(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   5.260
_cell_angle_alpha   78.909
_cell_angle_beta   78.909
_cell_angle_gamma   82.940
_symmetry_Int_Tables_number   1
_cell_volume   235.802
_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  0.702  0.298  0.750  1.0
  Ca  Ca1  1  0.298  0.702  0.250  1.0
  Ti  Ti2  1  0.921  0.079  0.250  1.0
  Ti  Ti3  1  0.079  0.921  0.750  1.0
  Si  Si4  1  0.387  0.197  0.266  1.0
  Si  Si5  1  0.803  0.613  0.234  1.0
  Si  Si6  1  0.197  0.387  0.766  1.0
  Si  Si7  1  0.613  0.803  0.734  1.0
  O  O8  1  0.370  0.332  0.506  1.0
  O  O9  1  0.668  0.630  0.994  1.0
  O  O10  1  0.630  0.668  0.494  1.0
  O  O11  1  0.332  0.370  0.006  1.0
  O  O12  1  0.617  0.119  0.175  1.0
  O  O13  1  0.881  0.383  0.325  1.0
  O  O14  1  0.383  0.881  0.825  1.0
  O  O15  1  0.119  0.617  0.675  1.0
  O  O16  1  0.032  0.224  0.848  1.0
  O  O17  1  0.776  0.968  0.652  1.0
  O  O18  1  0.224  0.032  0.348  1.0
  O  O19  1  0.968  0.776  0.152  1.0
[/CIF]
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The structure described by CaTi(SiO3)2 is Esseneite structured and 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 Si(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ti(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   5.260
_cell_angle_alpha   78.909
_cell_angle_beta   78.909
_cell_angle_gamma   82.940
_symmetry_Int_Tables_number   1
_cell_volume   235.802
_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  0.702  0.298  0.750  1.0
  Ca  Ca1  1  0.298  0.702  0.250  1.0
  Ti  Ti2  1  0.921  0.079  0.250  1.0
  Ti  Ti3  1  0.079  0.921  0.750  1.0
  Si  Si4  1  0.387  0.197  0.266  1.0
  Si  Si5  1  0.803  0.613  0.234  1.0
  Si  Si6  1  0.197  0.387  0.766  1.0
  Si  Si7  1  0.613  0.803  0.734  1.0
  O  O8  1  0.370  0.332  0.506  1.0
  O  O9  1  0.668  0.630  0.994  1.0
  O  O10  1  0.630  0.668  0.494  1.0
  O  O11  1  0.332  0.370  0.006  1.0
  O  O12  1  0.617  0.119  0.175  1.0
  O  O13  1  0.881  0.383  0.325  1.0
  O  O14  1  0.383  0.881  0.825  1.0
  O  O15  1  0.119  0.617  0.675  1.0
  O  O16  1  0.032  0.224  0.848  1.0
  O  O17  1  0.776  0.968  0.652  1.0
  O  O18  1  0.224  0.032  0.348  1.0
  O  O19  1  0.968  0.776  0.152  1.0
[/CIF]
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