The material structure described by Ca2CuAlO5 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. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. 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 Cu(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Cu2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-87°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Cu(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(3)Ca4Cu2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Cu2 octahedra, and faces with four equivalent O(3)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Ca2AlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.302
_cell_length_b   8.302
_cell_length_c   8.302
_cell_angle_alpha   142.949
_cell_angle_beta   140.393
_cell_angle_gamma   55.352
_symmetry_Int_Tables_number   1
_cell_volume   218.149
_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  0.421  0.900  0.537  1.0
  Ca  Ca1  1  0.137  0.616  0.537  1.0
  Ca  Ca2  1  0.579  0.116  0.479  1.0
  Ca  Ca3  1  0.863  0.400  0.479  1.0
  Al  Al4  1  0.827  0.789  0.116  1.0
  Al  Al5  1  0.173  0.289  0.962  1.0
  Cu  Cu6  1  0.500  0.498  0.998  1.0
  Cu  Cu7  1  0.000  0.998  0.998  1.0
  O  O8  1  0.893  0.124  0.516  1.0
  O  O9  1  0.107  0.624  0.231  1.0
  O  O10  1  0.425  0.319  0.037  1.0
  O  O11  1  0.575  0.613  0.894  1.0
  O  O12  1  0.781  0.819  0.894  1.0
  O  O13  1  0.219  0.113  0.037  1.0
  O  O14  1  0.769  0.266  0.002  1.0
  O  O15  1  0.231  0.233  0.497  1.0
  O  O16  1  0.235  0.733  0.002  1.0
  O  O17  1  0.765  0.766  0.497  1.0
[/CIF]
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The material structure described by Ca2CuAlO5 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. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. 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 Cu(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Cu2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-87°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Cu(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(3)Ca4Cu2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Cu2 octahedra, and faces with four equivalent O(3)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Ca2AlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.302
_cell_length_b   8.302
_cell_length_c   8.302
_cell_angle_alpha   142.949
_cell_angle_beta   140.393
_cell_angle_gamma   55.352
_symmetry_Int_Tables_number   1
_cell_volume   218.149
_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  0.421  0.900  0.537  1.0
  Ca  Ca1  1  0.137  0.616  0.537  1.0
  Ca  Ca2  1  0.579  0.116  0.479  1.0
  Ca  Ca3  1  0.863  0.400  0.479  1.0
  Al  Al4  1  0.827  0.789  0.116  1.0
  Al  Al5  1  0.173  0.289  0.962  1.0
  Cu  Cu6  1  0.500  0.498  0.998  1.0
  Cu  Cu7  1  0.000  0.998  0.998  1.0
  O  O8  1  0.893  0.124  0.516  1.0
  O  O9  1  0.107  0.624  0.231  1.0
  O  O10  1  0.425  0.319  0.037  1.0
  O  O11  1  0.575  0.613  0.894  1.0
  O  O12  1  0.781  0.819  0.894  1.0
  O  O13  1  0.219  0.113  0.037  1.0
  O  O14  1  0.769  0.266  0.002  1.0
  O  O15  1  0.231  0.233  0.497  1.0
  O  O16  1  0.235  0.733  0.002  1.0
  O  O17  1  0.765  0.766  0.497  1.0
[/CIF]
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