The crystal structure described by Ba2Co3AlO8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CoO5 trigonal bipyramids. In the second Co site, Co(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 tetrahedra. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Ba2AlCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.750
_cell_length_b   3.750
_cell_length_c   12.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.834
_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
  Ba  Ba0  1  0.500  0.500  0.165  1.0
  Ba  Ba1  1  0.500  0.500  0.835  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.357  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.643  1.0
  O  O6  1  0.000  0.500  0.406  1.0
  O  O7  1  0.500  0.000  0.406  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.217  1.0
  O  O10  1  0.000  0.500  0.594  1.0
  O  O11  1  0.500  0.000  0.594  1.0
  O  O12  1  0.000  0.000  0.783  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2Co3AlO8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CoO5 trigonal bipyramids. In the second Co site, Co(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 tetrahedra. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_Ba2AlCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.750
_cell_length_b   3.750
_cell_length_c   12.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.834
_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
  Ba  Ba0  1  0.500  0.500  0.165  1.0
  Ba  Ba1  1  0.500  0.500  0.835  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.357  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.643  1.0
  O  O6  1  0.000  0.500  0.406  1.0
  O  O7  1  0.500  0.000  0.406  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.217  1.0
  O  O10  1  0.000  0.500  0.594  1.0
  O  O11  1  0.500  0.000  0.594  1.0
  O  O12  1  0.000  0.000  0.783  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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