The material structure described by CaYSiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Y(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) 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 54°. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are five 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 trigonal planar 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 T-shaped geometry to one Ca(1), one Y(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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   5.717
_cell_length_b   5.717
_cell_length_c   7.991
_cell_angle_alpha   101.235
_cell_angle_beta   101.235
_cell_angle_gamma   108.635
_symmetry_Int_Tables_number   1
_cell_volume   233.302
_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  0.148  0.352  0.750  1.0
  Ca  Ca1  1  0.852  0.648  0.250  1.0
  O  O2  1  0.390  0.110  0.750  1.0
  O  O3  1  0.610  0.890  0.250  1.0
  O  O4  1  0.582  0.659  0.845  1.0
  O  O5  1  0.418  0.341  0.155  1.0
  O  O6  1  0.841  0.918  0.655  1.0
  O  O7  1  0.159  0.082  0.345  1.0
  O  O8  1  0.087  0.729  0.898  1.0
  O  O9  1  0.913  0.271  0.102  1.0
  O  O10  1  0.771  0.413  0.602  1.0
  O  O11  1  0.229  0.587  0.398  1.0
  Si  Si12  1  0.817  0.683  0.750  1.0
  Si  Si13  1  0.183  0.317  0.250  1.0
  Y  Y14  1  0.500  0.000  1.000  1.0
  Y  Y15  1  0.500  1.000  0.500  1.0
[/CIF]
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The material structure described by CaYSiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Y(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) 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 54°. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. There are five 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 trigonal planar 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 T-shaped geometry to one Ca(1), one Y(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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   5.717
_cell_length_b   5.717
_cell_length_c   7.991
_cell_angle_alpha   101.235
_cell_angle_beta   101.235
_cell_angle_gamma   108.635
_symmetry_Int_Tables_number   1
_cell_volume   233.302
_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  0.148  0.352  0.750  1.0
  Ca  Ca1  1  0.852  0.648  0.250  1.0
  O  O2  1  0.390  0.110  0.750  1.0
  O  O3  1  0.610  0.890  0.250  1.0
  O  O4  1  0.582  0.659  0.845  1.0
  O  O5  1  0.418  0.341  0.155  1.0
  O  O6  1  0.841  0.918  0.655  1.0
  O  O7  1  0.159  0.082  0.345  1.0
  O  O8  1  0.087  0.729  0.898  1.0
  O  O9  1  0.913  0.271  0.102  1.0
  O  O10  1  0.771  0.413  0.602  1.0
  O  O11  1  0.229  0.587  0.398  1.0
  Si  Si12  1  0.817  0.683  0.750  1.0
  Si  Si13  1  0.183  0.317  0.250  1.0
  Y  Y14  1  0.500  0.000  1.000  1.0
  Y  Y15  1  0.500  1.000  0.500  1.0
[/CIF]
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