The compound described by CaY2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the second Y site, Y(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing OCa2Y3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Y(1), and two equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaY2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.383
_cell_length_b   9.976
_cell_length_c   11.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   399.268
_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  0.750  0.249  0.649  1.0
  Ca  Ca1  1  0.250  0.251  0.149  1.0
  Ca  Ca2  1  0.750  0.749  0.851  1.0
  Ca  Ca3  1  0.250  0.751  0.351  1.0
  Y  Y4  1  0.750  0.079  0.389  1.0
  Y  Y5  1  0.750  0.077  0.886  1.0
  Y  Y6  1  0.250  0.423  0.386  1.0
  Y  Y7  1  0.250  0.421  0.889  1.0
  Y  Y8  1  0.750  0.579  0.111  1.0
  Y  Y9  1  0.750  0.577  0.614  1.0
  Y  Y10  1  0.250  0.923  0.114  1.0
  Y  Y11  1  0.250  0.921  0.611  1.0
  O  O12  1  0.250  0.021  0.283  1.0
  O  O13  1  0.750  0.079  0.079  1.0
  O  O14  1  0.250  0.132  0.524  1.0
  O  O15  1  0.250  0.210  0.814  1.0
  O  O16  1  0.750  0.290  0.314  1.0
  O  O17  1  0.750  0.368  0.024  1.0
  O  O18  1  0.250  0.421  0.579  1.0
  O  O19  1  0.750  0.479  0.783  1.0
  O  O20  1  0.250  0.521  0.217  1.0
  O  O21  1  0.750  0.579  0.421  1.0
  O  O22  1  0.250  0.632  0.976  1.0
  O  O23  1  0.250  0.710  0.686  1.0
  O  O24  1  0.750  0.790  0.186  1.0
  O  O25  1  0.750  0.868  0.476  1.0
  O  O26  1  0.250  0.921  0.921  1.0
  O  O27  1  0.750  0.979  0.717  1.0
[/CIF]
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The compound described by CaY2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the second Y site, Y(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing OCa2Y3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Y(1), and two equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Y3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaY2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.383
_cell_length_b   9.976
_cell_length_c   11.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   399.268
_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  0.750  0.249  0.649  1.0
  Ca  Ca1  1  0.250  0.251  0.149  1.0
  Ca  Ca2  1  0.750  0.749  0.851  1.0
  Ca  Ca3  1  0.250  0.751  0.351  1.0
  Y  Y4  1  0.750  0.079  0.389  1.0
  Y  Y5  1  0.750  0.077  0.886  1.0
  Y  Y6  1  0.250  0.423  0.386  1.0
  Y  Y7  1  0.250  0.421  0.889  1.0
  Y  Y8  1  0.750  0.579  0.111  1.0
  Y  Y9  1  0.750  0.577  0.614  1.0
  Y  Y10  1  0.250  0.923  0.114  1.0
  Y  Y11  1  0.250  0.921  0.611  1.0
  O  O12  1  0.250  0.021  0.283  1.0
  O  O13  1  0.750  0.079  0.079  1.0
  O  O14  1  0.250  0.132  0.524  1.0
  O  O15  1  0.250  0.210  0.814  1.0
  O  O16  1  0.750  0.290  0.314  1.0
  O  O17  1  0.750  0.368  0.024  1.0
  O  O18  1  0.250  0.421  0.579  1.0
  O  O19  1  0.750  0.479  0.783  1.0
  O  O20  1  0.250  0.521  0.217  1.0
  O  O21  1  0.750  0.579  0.421  1.0
  O  O22  1  0.250  0.632  0.976  1.0
  O  O23  1  0.250  0.710  0.686  1.0
  O  O24  1  0.750  0.790  0.186  1.0
  O  O25  1  0.750  0.868  0.476  1.0
  O  O26  1  0.250  0.921  0.921  1.0
  O  O27  1  0.750  0.979  0.717  1.0
[/CIF]
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