The material structure described by CaYAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Al(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Y(1), and one Al(1) atom to form distorted OCaY4Al octahedra that share  a cornercorner with one O(2)Ca4YAl octahedra, corners with four equivalent O(1)CaY4Al octahedra, corners with twelve equivalent O(3)Ca2Y2Al2 octahedra, edges with four equivalent O(2)Ca4YAl octahedra, edges with four equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Y(1), and one Al(1) atom to form distorted OCa4YAl octahedra that share  a cornercorner with one O(1)CaY4Al octahedra, corners with four equivalent O(2)Ca4YAl octahedra, corners with twelve equivalent O(3)Ca2Y2Al2 octahedra, edges with four equivalent O(2)Ca4YAl octahedra, edges with four equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Y(1), and two equivalent Al(1) atoms to form distorted OCa2Y2Al2 octahedra that share corners with two equivalent O(3)Ca2Y2Al2 octahedra, corners with six equivalent O(2)Ca4YAl octahedra, corners with six equivalent O(1)CaY4Al octahedra, edges with two equivalent O(3)Ca2Y2Al2 octahedra, faces with two equivalent O(2)Ca4YAl octahedra, faces with two equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. is represented by the CIF card [CIF]
data_CaYAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.489
_cell_length_b   6.489
_cell_length_c   6.489
_cell_angle_alpha   147.034
_cell_angle_beta   147.034
_cell_angle_gamma   47.313
_symmetry_Int_Tables_number   1
_cell_volume   80.602
_cell_formula_units_Z   1
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  0.644  0.644  0.000  1.0
  Y  Y1  1  0.359  0.359  0.000  1.0
  Al  Al2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.833  0.833  0.000  1.0
  O  O4  1  0.170  0.170  0.000  1.0
  O  O5  1  0.995  0.495  0.500  1.0
  O  O6  1  0.495  0.995  0.500  1.0
[/CIF]
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The material structure described by CaYAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Al(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Y(1), and one Al(1) atom to form distorted OCaY4Al octahedra that share  a cornercorner with one O(2)Ca4YAl octahedra, corners with four equivalent O(1)CaY4Al octahedra, corners with twelve equivalent O(3)Ca2Y2Al2 octahedra, edges with four equivalent O(2)Ca4YAl octahedra, edges with four equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Y(1), and one Al(1) atom to form distorted OCa4YAl octahedra that share  a cornercorner with one O(1)CaY4Al octahedra, corners with four equivalent O(2)Ca4YAl octahedra, corners with twelve equivalent O(3)Ca2Y2Al2 octahedra, edges with four equivalent O(2)Ca4YAl octahedra, edges with four equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Y(1), and two equivalent Al(1) atoms to form distorted OCa2Y2Al2 octahedra that share corners with two equivalent O(3)Ca2Y2Al2 octahedra, corners with six equivalent O(2)Ca4YAl octahedra, corners with six equivalent O(1)CaY4Al octahedra, edges with two equivalent O(3)Ca2Y2Al2 octahedra, faces with two equivalent O(2)Ca4YAl octahedra, faces with two equivalent O(1)CaY4Al octahedra, and faces with four equivalent O(3)Ca2Y2Al2 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. is represented by the CIF card [CIF]
data_CaYAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.489
_cell_length_b   6.489
_cell_length_c   6.489
_cell_angle_alpha   147.034
_cell_angle_beta   147.034
_cell_angle_gamma   47.313
_symmetry_Int_Tables_number   1
_cell_volume   80.602
_cell_formula_units_Z   1
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  0.644  0.644  0.000  1.0
  Y  Y1  1  0.359  0.359  0.000  1.0
  Al  Al2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.833  0.833  0.000  1.0
  O  O4  1  0.170  0.170  0.000  1.0
  O  O5  1  0.995  0.495  0.500  1.0
  O  O6  1  0.495  0.995  0.500  1.0
[/CIF]
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