The material described by BaCo4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Co(2)O4 tetrahedra, edges with nine equivalent Co(1)O4 tetrahedra, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Co site, Co(2) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Co(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra, corners with nine equivalent Co(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Co(1), one Co(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Co(2) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Co(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.069
_cell_length_c   9.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   316.908
_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
  Ba  Ba0  1  0.667  0.333  0.506  1.0
  Ba  Ba1  1  0.333  0.667  0.006  1.0
  Al  Al2  1  0.667  0.333  0.881  1.0
  Al  Al3  1  0.333  0.667  0.381  1.0
  Co  Co4  1  0.822  0.178  0.189  1.0
  Co  Co5  1  0.644  0.822  0.689  1.0
  Co  Co6  1  0.178  0.356  0.689  1.0
  Co  Co7  1  0.822  0.644  0.189  1.0
  Co  Co8  1  0.356  0.178  0.189  1.0
  Co  Co9  1  0.178  0.822  0.689  1.0
  Co  Co10  1  0.000  0.000  0.444  1.0
  Co  Co11  1  0.000  0.000  0.944  1.0
  O  O12  1  0.819  0.181  0.996  1.0
  O  O13  1  0.637  0.819  0.496  1.0
  O  O14  1  0.181  0.363  0.496  1.0
  O  O15  1  0.819  0.637  0.996  1.0
  O  O16  1  0.363  0.181  0.996  1.0
  O  O17  1  0.181  0.819  0.496  1.0
  O  O18  1  0.000  0.000  0.747  1.0
  O  O19  1  0.000  0.000  0.247  1.0
  O  O20  1  0.486  0.514  0.267  1.0
  O  O21  1  0.972  0.486  0.767  1.0
  O  O22  1  0.514  0.028  0.767  1.0
  O  O23  1  0.486  0.972  0.267  1.0
  O  O24  1  0.514  0.486  0.767  1.0
  O  O25  1  0.028  0.514  0.267  1.0
[/CIF]
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The material described by BaCo4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Co(2)O4 tetrahedra, edges with nine equivalent Co(1)O4 tetrahedra, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with four equivalent Co(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Co site, Co(2) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Co(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra, corners with nine equivalent Co(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Co(1), one Co(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Co(2) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Co(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.069
_cell_length_c   9.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   316.908
_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
  Ba  Ba0  1  0.667  0.333  0.506  1.0
  Ba  Ba1  1  0.333  0.667  0.006  1.0
  Al  Al2  1  0.667  0.333  0.881  1.0
  Al  Al3  1  0.333  0.667  0.381  1.0
  Co  Co4  1  0.822  0.178  0.189  1.0
  Co  Co5  1  0.644  0.822  0.689  1.0
  Co  Co6  1  0.178  0.356  0.689  1.0
  Co  Co7  1  0.822  0.644  0.189  1.0
  Co  Co8  1  0.356  0.178  0.189  1.0
  Co  Co9  1  0.178  0.822  0.689  1.0
  Co  Co10  1  0.000  0.000  0.444  1.0
  Co  Co11  1  0.000  0.000  0.944  1.0
  O  O12  1  0.819  0.181  0.996  1.0
  O  O13  1  0.637  0.819  0.496  1.0
  O  O14  1  0.181  0.363  0.496  1.0
  O  O15  1  0.819  0.637  0.996  1.0
  O  O16  1  0.363  0.181  0.996  1.0
  O  O17  1  0.181  0.819  0.496  1.0
  O  O18  1  0.000  0.000  0.747  1.0
  O  O19  1  0.000  0.000  0.247  1.0
  O  O20  1  0.486  0.514  0.267  1.0
  O  O21  1  0.972  0.486  0.767  1.0
  O  O22  1  0.514  0.028  0.767  1.0
  O  O23  1  0.486  0.972  0.267  1.0
  O  O24  1  0.514  0.486  0.767  1.0
  O  O25  1  0.028  0.514  0.267  1.0
[/CIF]
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