The material described by Ca2WAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. W(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share corners with four equivalent W(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent W(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4W2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 13-95°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one W(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent W(1) atoms to form distorted OCa4W2 octahedra that share corners with two equivalent O(3)Ca4W2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4W2 octahedra, and faces with four equivalent O(3)Ca4W2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Ca2AlWO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   8.269
_cell_angle_alpha   140.864
_cell_angle_beta   136.921
_cell_angle_gamma   59.599
_symmetry_Int_Tables_number   1
_cell_volume   241.339
_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  0.935  0.899  0.056  1.0
  Ca  Ca1  1  0.657  0.621  0.056  1.0
  Ca  Ca2  1  0.065  0.121  0.964  1.0
  Ca  Ca3  1  0.343  0.399  0.964  1.0
  Al  Al4  1  0.336  0.792  0.628  1.0
  Al  Al5  1  0.664  0.292  0.456  1.0
  W  W6  1  0.000  0.497  0.497  1.0
  W  W7  1  0.500  0.997  0.497  1.0
  O  O8  1  0.406  0.119  0.024  1.0
  O  O9  1  0.594  0.619  0.713  1.0
  O  O10  1  0.922  0.324  0.548  1.0
  O  O11  1  0.078  0.625  0.401  1.0
  O  O12  1  0.276  0.824  0.401  1.0
  O  O13  1  0.724  0.125  0.548  1.0
  O  O14  1  0.266  0.263  0.500  1.0
  O  O15  1  0.734  0.234  0.997  1.0
  O  O16  1  0.737  0.734  0.500  1.0
  O  O17  1  0.263  0.763  0.997  1.0
[/CIF]
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The material described by Ca2WAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. W(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share corners with four equivalent W(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent W(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4W2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 13-95°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one W(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent W(1) atoms to form distorted OCa4W2 octahedra that share corners with two equivalent O(3)Ca4W2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4W2 octahedra, and faces with four equivalent O(3)Ca4W2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Ca2AlWO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.269
_cell_length_b   8.269
_cell_length_c   8.269
_cell_angle_alpha   140.864
_cell_angle_beta   136.921
_cell_angle_gamma   59.599
_symmetry_Int_Tables_number   1
_cell_volume   241.339
_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  0.935  0.899  0.056  1.0
  Ca  Ca1  1  0.657  0.621  0.056  1.0
  Ca  Ca2  1  0.065  0.121  0.964  1.0
  Ca  Ca3  1  0.343  0.399  0.964  1.0
  Al  Al4  1  0.336  0.792  0.628  1.0
  Al  Al5  1  0.664  0.292  0.456  1.0
  W  W6  1  0.000  0.497  0.497  1.0
  W  W7  1  0.500  0.997  0.497  1.0
  O  O8  1  0.406  0.119  0.024  1.0
  O  O9  1  0.594  0.619  0.713  1.0
  O  O10  1  0.922  0.324  0.548  1.0
  O  O11  1  0.078  0.625  0.401  1.0
  O  O12  1  0.276  0.824  0.401  1.0
  O  O13  1  0.724  0.125  0.548  1.0
  O  O14  1  0.266  0.263  0.500  1.0
  O  O15  1  0.734  0.234  0.997  1.0
  O  O16  1  0.737  0.734  0.500  1.0
  O  O17  1  0.263  0.763  0.997  1.0
[/CIF]
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