The material structure described by CaY2O4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Y(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(1) and four equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent O(3)Ca2Y2 tetrahedra, corners with two equivalent O(2)Ca2Y3 trigonal bipyramids,  an edgeedge with one O(3)Ca2Y2 tetrahedra, and edges with five equivalent O(2)Ca2Y3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(3)Ca2Y2 tetrahedra, corners with ten equivalent O(2)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(2)Ca2Y3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaY2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.786
_cell_length_c   11.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.541
_symmetry_Int_Tables_number   1
_cell_volume   202.996
_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  0.889  0.111  0.250  1.0
  Ca  Ca1  1  0.111  0.889  0.750  1.0
  Y  Y2  1  0.633  0.367  0.426  1.0
  Y  Y3  1  0.367  0.633  0.574  1.0
  Y  Y4  1  0.633  0.367  0.074  1.0
  Y  Y5  1  0.367  0.633  0.926  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.733  0.267  0.613  1.0
  O  O9  1  0.533  0.467  0.250  1.0
  O  O10  1  0.467  0.533  0.750  1.0
  O  O11  1  0.267  0.733  0.387  1.0
  O  O12  1  0.733  0.267  0.887  1.0
  O  O13  1  0.267  0.733  0.113  1.0
[/CIF]
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The material structure described by CaY2O4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Y(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(1) and four equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent O(3)Ca2Y2 tetrahedra, corners with two equivalent O(2)Ca2Y3 trigonal bipyramids,  an edgeedge with one O(3)Ca2Y2 tetrahedra, and edges with five equivalent O(2)Ca2Y3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(3)Ca2Y2 tetrahedra, corners with ten equivalent O(2)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(2)Ca2Y3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaY2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.786
_cell_length_b   5.786
_cell_length_c   11.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.541
_symmetry_Int_Tables_number   1
_cell_volume   202.996
_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  0.889  0.111  0.250  1.0
  Ca  Ca1  1  0.111  0.889  0.750  1.0
  Y  Y2  1  0.633  0.367  0.426  1.0
  Y  Y3  1  0.367  0.633  0.574  1.0
  Y  Y4  1  0.633  0.367  0.074  1.0
  Y  Y5  1  0.367  0.633  0.926  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.733  0.267  0.613  1.0
  O  O9  1  0.533  0.467  0.250  1.0
  O  O10  1  0.467  0.533  0.750  1.0
  O  O11  1  0.267  0.733  0.387  1.0
  O  O12  1  0.733  0.267  0.887  1.0
  O  O13  1  0.267  0.733  0.113  1.0
[/CIF]
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