The compound described by CaTiSiO5 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(5), and two equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Si(1) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one O(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ti(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.282
_cell_length_b   7.492
_cell_length_c   9.922
_cell_angle_alpha   50.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.955
_cell_formula_units_Z   4
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  0.389  0.612  0.319  1.0
  Ca  Ca1  1  0.111  0.612  0.819  1.0
  Ca  Ca2  1  0.889  0.388  0.181  1.0
  Ca  Ca3  1  0.611  0.388  0.681  1.0
  Ti  Ti4  1  0.186  0.041  0.286  1.0
  Ti  Ti5  1  0.686  0.959  0.214  1.0
  Ti  Ti6  1  0.314  0.041  0.786  1.0
  Ti  Ti7  1  0.814  0.959  0.714  1.0
  Si  Si8  1  0.998  0.270  0.702  1.0
  Si  Si9  1  0.002  0.730  0.298  1.0
  Si  Si10  1  0.502  0.270  0.202  1.0
  Si  Si11  1  0.498  0.730  0.798  1.0
  O  O12  1  0.111  0.322  0.122  1.0
  O  O13  1  0.389  0.322  0.622  1.0
  O  O14  1  0.883  0.171  0.481  1.0
  O  O15  1  0.625  0.933  0.669  1.0
  O  O16  1  0.510  0.866  0.908  1.0
  O  O17  1  0.375  0.067  0.331  1.0
  O  O18  1  0.125  0.067  0.831  1.0
  O  O19  1  0.676  0.163  0.267  1.0
  O  O20  1  0.889  0.678  0.878  1.0
  O  O21  1  0.383  0.829  0.019  1.0
  O  O22  1  0.617  0.171  0.981  1.0
  O  O23  1  0.010  0.134  0.592  1.0
  O  O24  1  0.824  0.163  0.767  1.0
  O  O25  1  0.990  0.866  0.408  1.0
  O  O26  1  0.117  0.829  0.519  1.0
  O  O27  1  0.490  0.134  0.092  1.0
  O  O28  1  0.875  0.933  0.169  1.0
  O  O29  1  0.324  0.837  0.733  1.0
  O  O30  1  0.611  0.678  0.378  1.0
  O  O31  1  0.176  0.837  0.233  1.0
[/CIF]
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The compound described by CaTiSiO5 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(5), and two equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Si(1) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one O(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ti(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.282
_cell_length_b   7.492
_cell_length_c   9.922
_cell_angle_alpha   50.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.955
_cell_formula_units_Z   4
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  0.389  0.612  0.319  1.0
  Ca  Ca1  1  0.111  0.612  0.819  1.0
  Ca  Ca2  1  0.889  0.388  0.181  1.0
  Ca  Ca3  1  0.611  0.388  0.681  1.0
  Ti  Ti4  1  0.186  0.041  0.286  1.0
  Ti  Ti5  1  0.686  0.959  0.214  1.0
  Ti  Ti6  1  0.314  0.041  0.786  1.0
  Ti  Ti7  1  0.814  0.959  0.714  1.0
  Si  Si8  1  0.998  0.270  0.702  1.0
  Si  Si9  1  0.002  0.730  0.298  1.0
  Si  Si10  1  0.502  0.270  0.202  1.0
  Si  Si11  1  0.498  0.730  0.798  1.0
  O  O12  1  0.111  0.322  0.122  1.0
  O  O13  1  0.389  0.322  0.622  1.0
  O  O14  1  0.883  0.171  0.481  1.0
  O  O15  1  0.625  0.933  0.669  1.0
  O  O16  1  0.510  0.866  0.908  1.0
  O  O17  1  0.375  0.067  0.331  1.0
  O  O18  1  0.125  0.067  0.831  1.0
  O  O19  1  0.676  0.163  0.267  1.0
  O  O20  1  0.889  0.678  0.878  1.0
  O  O21  1  0.383  0.829  0.019  1.0
  O  O22  1  0.617  0.171  0.981  1.0
  O  O23  1  0.010  0.134  0.592  1.0
  O  O24  1  0.824  0.163  0.767  1.0
  O  O25  1  0.990  0.866  0.408  1.0
  O  O26  1  0.117  0.829  0.519  1.0
  O  O27  1  0.490  0.134  0.092  1.0
  O  O28  1  0.875  0.933  0.169  1.0
  O  O29  1  0.324  0.837  0.733  1.0
  O  O30  1  0.611  0.678  0.378  1.0
  O  O31  1  0.176  0.837  0.233  1.0
[/CIF]
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