The structure described by CaYSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a pentagonal planar geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Y(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Y(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaYSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.699
_cell_length_c   8.002
_cell_angle_alpha   78.890
_cell_angle_beta   78.890
_cell_angle_gamma   108.503
_symmetry_Int_Tables_number   1
_cell_volume   232.649
_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  0.649  0.351  0.750  1.0
  Ca  Ca1  1  0.351  0.649  0.250  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.317  0.683  0.750  1.0
  Si  Si5  1  0.683  0.317  0.250  1.0
  O  O6  1  0.891  0.109  0.750  1.0
  O  O7  1  0.109  0.891  0.250  1.0
  O  O8  1  0.587  0.729  0.603  1.0
  O  O9  1  0.413  0.271  0.397  1.0
  O  O10  1  0.271  0.413  0.897  1.0
  O  O11  1  0.729  0.587  0.103  1.0
  O  O12  1  0.341  0.920  0.845  1.0
  O  O13  1  0.659  0.080  0.155  1.0
  O  O14  1  0.080  0.659  0.655  1.0
  O  O15  1  0.920  0.341  0.345  1.0
[/CIF]
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The structure described by CaYSiO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a pentagonal planar geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Y(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Y(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaYSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.699
_cell_length_c   8.002
_cell_angle_alpha   78.890
_cell_angle_beta   78.890
_cell_angle_gamma   108.503
_symmetry_Int_Tables_number   1
_cell_volume   232.649
_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  0.649  0.351  0.750  1.0
  Ca  Ca1  1  0.351  0.649  0.250  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.317  0.683  0.750  1.0
  Si  Si5  1  0.683  0.317  0.250  1.0
  O  O6  1  0.891  0.109  0.750  1.0
  O  O7  1  0.109  0.891  0.250  1.0
  O  O8  1  0.587  0.729  0.603  1.0
  O  O9  1  0.413  0.271  0.397  1.0
  O  O10  1  0.271  0.413  0.897  1.0
  O  O11  1  0.729  0.587  0.103  1.0
  O  O12  1  0.341  0.920  0.845  1.0
  O  O13  1  0.659  0.080  0.155  1.0
  O  O14  1  0.080  0.659  0.655  1.0
  O  O15  1  0.920  0.341  0.345  1.0
[/CIF]
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