The material structure described by Ca2CoAlO5 crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Co(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 one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with four equivalent O(4)Ca4Co2 octahedra, corners with four equivalent O(5)Ca4Co2 octahedra, and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-85°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Co(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), one Co(2), and one Al(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form distorted OCa4Co2 octahedra that share corners with two equivalent O(5)Ca4Co2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(5)Ca4Co2 octahedra, faces with two equivalent O(4)Ca4Co2 octahedra, and faces with two equivalent O(5)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form distorted OCa4Co2 octahedra that share corners with two equivalent O(4)Ca4Co2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(4)Ca4Co2 octahedra, faces with two equivalent O(4)Ca4Co2 octahedra, and faces with two equivalent O(5)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF card [CIF]
data_Ca2AlCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   8.301
_cell_length_c   5.590
_cell_angle_alpha   70.562
_cell_angle_beta   70.562
_cell_angle_gamma   36.906
_symmetry_Int_Tables_number   1
_cell_volume   216.613
_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  0.883  0.898  0.644  1.0
  Ca  Ca1  1  0.599  0.621  0.920  1.0
  Ca  Ca2  1  0.102  0.117  0.356  1.0
  Ca  Ca3  1  0.379  0.401  0.080  1.0
  Al  Al4  1  0.707  0.791  0.326  1.0
  Al  Al5  1  0.209  0.293  0.674  1.0
  Co  Co6  1  0.503  0.497  0.500  1.0
  Co  Co7  1  0.002  0.998  0.000  1.0
  O  O8  1  0.370  0.130  0.391  1.0
  O  O9  1  0.870  0.630  0.609  1.0
  O  O10  1  0.383  0.328  0.710  1.0
  O  O11  1  0.672  0.617  0.290  1.0
  O  O12  1  0.882  0.817  0.077  1.0
  O  O13  1  0.183  0.118  0.923  1.0
  O  O14  1  0.762  0.265  0.744  1.0
  O  O15  1  0.735  0.238  0.256  1.0
  O  O16  1  0.236  0.737  0.264  1.0
  O  O17  1  0.263  0.764  0.736  1.0
[/CIF]
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The material structure described by Ca2CoAlO5 crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Co(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 one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with four equivalent O(4)Ca4Co2 octahedra, corners with four equivalent O(5)Ca4Co2 octahedra, and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-85°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Co(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), one Co(2), and one Al(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form distorted OCa4Co2 octahedra that share corners with two equivalent O(5)Ca4Co2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(5)Ca4Co2 octahedra, faces with two equivalent O(4)Ca4Co2 octahedra, and faces with two equivalent O(5)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form distorted OCa4Co2 octahedra that share corners with two equivalent O(4)Ca4Co2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(4)Ca4Co2 octahedra, faces with two equivalent O(4)Ca4Co2 octahedra, and faces with two equivalent O(5)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF card [CIF]
data_Ca2AlCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   8.301
_cell_length_c   5.590
_cell_angle_alpha   70.562
_cell_angle_beta   70.562
_cell_angle_gamma   36.906
_symmetry_Int_Tables_number   1
_cell_volume   216.613
_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  0.883  0.898  0.644  1.0
  Ca  Ca1  1  0.599  0.621  0.920  1.0
  Ca  Ca2  1  0.102  0.117  0.356  1.0
  Ca  Ca3  1  0.379  0.401  0.080  1.0
  Al  Al4  1  0.707  0.791  0.326  1.0
  Al  Al5  1  0.209  0.293  0.674  1.0
  Co  Co6  1  0.503  0.497  0.500  1.0
  Co  Co7  1  0.002  0.998  0.000  1.0
  O  O8  1  0.370  0.130  0.391  1.0
  O  O9  1  0.870  0.630  0.609  1.0
  O  O10  1  0.383  0.328  0.710  1.0
  O  O11  1  0.672  0.617  0.290  1.0
  O  O12  1  0.882  0.817  0.077  1.0
  O  O13  1  0.183  0.118  0.923  1.0
  O  O14  1  0.762  0.265  0.744  1.0
  O  O15  1  0.735  0.238  0.256  1.0
  O  O16  1  0.236  0.737  0.264  1.0
  O  O17  1  0.263  0.764  0.736  1.0
[/CIF]
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