The material described by Ba2CaY(Co4O7)2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(2) atoms. Ca(1) is bonded in a distorted octahedral geometry to three equivalent O(3) and three equivalent O(4) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 octahedra that share corners with three equivalent Co(2)O5 trigonal bipyramids. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded to one O(5), one O(6), and three equivalent O(1) atoms to form CoO5 trigonal bipyramids that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(4) atoms. In the fourth Co site, Co(4) is bonded in a 4-coordinate geometry to one O(6) and three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), one Co(2), and two equivalent Co(3) atoms. In the second O site, O(2) is bonded to one Ba(2), one Y(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OBaYCo2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Co(4), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Ba(1), one Ca(1), and two equivalent Co(3) atoms to form OBaCaCo2 tetrahedra that share corners with two equivalent O(4)BaCaCo2 tetrahedra, corners with two equivalent O(5)Co4 trigonal pyramids, and edges with two equivalent O(4)BaCaCo2 tetrahedra. In the fifth O site, O(5) is bonded to one Co(2) and three equivalent Co(3) atoms to form corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Co(2) and one Co(4) atom. is represented by the CIF card [CIF]
data_Ba2CaY(Co4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   9.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   391.255
_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  0.667  0.333  0.107  1.0
  Ba  Ba1  1  0.000  0.000  0.613  1.0
  Ca  Ca2  1  0.000  0.000  0.970  1.0
  Y  Y3  1  0.667  0.333  0.492  1.0
  Co  Co4  1  0.522  0.478  0.784  1.0
  Co  Co5  1  0.333  0.667  0.393  1.0
  Co  Co6  1  0.522  0.043  0.784  1.0
  Co  Co7  1  0.957  0.478  0.784  1.0
  Co  Co8  1  0.667  0.834  0.223  1.0
  Co  Co9  1  0.166  0.333  0.223  1.0
  Co  Co10  1  0.166  0.834  0.223  1.0
  Co  Co11  1  0.333  0.667  0.745  1.0
  O  O12  1  0.498  0.502  0.371  1.0
  O  O13  1  0.413  0.206  0.682  1.0
  O  O14  1  0.498  0.996  0.371  1.0
  O  O15  1  0.794  0.587  0.682  1.0
  O  O16  1  0.794  0.206  0.682  1.0
  O  O17  1  0.629  0.815  0.844  1.0
  O  O18  1  0.004  0.502  0.371  1.0
  O  O19  1  0.869  0.131  0.153  1.0
  O  O20  1  0.185  0.371  0.844  1.0
  O  O21  1  0.869  0.738  0.153  1.0
  O  O22  1  0.333  0.667  0.191  1.0
  O  O23  1  0.262  0.131  0.153  1.0
  O  O24  1  0.185  0.815  0.844  1.0
  O  O25  1  0.333  0.667  0.573  1.0
[/CIF]
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The material described by Ba2CaY(Co4O7)2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(2) atoms. Ca(1) is bonded in a distorted octahedral geometry to three equivalent O(3) and three equivalent O(4) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 octahedra that share corners with three equivalent Co(2)O5 trigonal bipyramids. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded to one O(5), one O(6), and three equivalent O(1) atoms to form CoO5 trigonal bipyramids that share corners with three equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(4) atoms. In the fourth Co site, Co(4) is bonded in a 4-coordinate geometry to one O(6) and three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), one Co(2), and two equivalent Co(3) atoms. In the second O site, O(2) is bonded to one Ba(2), one Y(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OBaYCo2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Co(4), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Ba(1), one Ca(1), and two equivalent Co(3) atoms to form OBaCaCo2 tetrahedra that share corners with two equivalent O(4)BaCaCo2 tetrahedra, corners with two equivalent O(5)Co4 trigonal pyramids, and edges with two equivalent O(4)BaCaCo2 tetrahedra. In the fifth O site, O(5) is bonded to one Co(2) and three equivalent Co(3) atoms to form corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Co(2) and one Co(4) atom. is represented by the CIF card [CIF]
data_Ba2CaY(Co4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   9.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   391.255
_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  0.667  0.333  0.107  1.0
  Ba  Ba1  1  0.000  0.000  0.613  1.0
  Ca  Ca2  1  0.000  0.000  0.970  1.0
  Y  Y3  1  0.667  0.333  0.492  1.0
  Co  Co4  1  0.522  0.478  0.784  1.0
  Co  Co5  1  0.333  0.667  0.393  1.0
  Co  Co6  1  0.522  0.043  0.784  1.0
  Co  Co7  1  0.957  0.478  0.784  1.0
  Co  Co8  1  0.667  0.834  0.223  1.0
  Co  Co9  1  0.166  0.333  0.223  1.0
  Co  Co10  1  0.166  0.834  0.223  1.0
  Co  Co11  1  0.333  0.667  0.745  1.0
  O  O12  1  0.498  0.502  0.371  1.0
  O  O13  1  0.413  0.206  0.682  1.0
  O  O14  1  0.498  0.996  0.371  1.0
  O  O15  1  0.794  0.587  0.682  1.0
  O  O16  1  0.794  0.206  0.682  1.0
  O  O17  1  0.629  0.815  0.844  1.0
  O  O18  1  0.004  0.502  0.371  1.0
  O  O19  1  0.869  0.131  0.153  1.0
  O  O20  1  0.185  0.371  0.844  1.0
  O  O21  1  0.869  0.738  0.153  1.0
  O  O22  1  0.333  0.667  0.191  1.0
  O  O23  1  0.262  0.131  0.153  1.0
  O  O24  1  0.185  0.815  0.844  1.0
  O  O25  1  0.333  0.667  0.573  1.0
[/CIF]
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