The compound described by YbBaCo4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra and corners with nine equivalent Co(1)O4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Co site, Co(2) is bonded to one O(3) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra and corners with six equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. 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 Yb(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a tetrahedral geometry to one Co(2) and three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaYbCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.327
_cell_length_b   6.327
_cell_length_c   10.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   363.582
_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  0.518  1.0
  Ba  Ba1  1  0.333  0.667  0.018  1.0
  Yb  Yb2  1  0.667  0.333  0.873  1.0
  Yb  Yb3  1  0.333  0.667  0.373  1.0
  Co  Co4  1  0.172  0.828  0.681  1.0
  Co  Co5  1  0.828  0.656  0.181  1.0
  Co  Co6  1  0.828  0.172  0.181  1.0
  Co  Co7  1  0.000  0.000  0.937  1.0
  Co  Co8  1  0.656  0.828  0.681  1.0
  Co  Co9  1  0.172  0.344  0.681  1.0
  Co  Co10  1  0.344  0.172  0.181  1.0
  Co  Co11  1  0.000  0.000  0.437  1.0
  O  O12  1  0.671  0.836  0.501  1.0
  O  O13  1  0.505  0.495  0.726  1.0
  O  O14  1  0.836  0.671  0.001  1.0
  O  O15  1  0.495  0.505  0.226  1.0
  O  O16  1  0.164  0.836  0.501  1.0
  O  O17  1  0.990  0.495  0.726  1.0
  O  O18  1  0.000  0.000  0.748  1.0
  O  O19  1  0.505  0.010  0.726  1.0
  O  O20  1  0.495  0.990  0.226  1.0
  O  O21  1  0.329  0.164  0.001  1.0
  O  O22  1  0.010  0.505  0.226  1.0
  O  O23  1  0.164  0.329  0.501  1.0
  O  O24  1  0.000  0.000  0.248  1.0
  O  O25  1  0.836  0.164  0.001  1.0
[/CIF]
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The compound described by YbBaCo4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form YbO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra and corners with nine equivalent Co(1)O4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Co site, Co(2) is bonded to one O(3) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra and corners with six equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. 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 Yb(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a tetrahedral geometry to one Co(2) and three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaYbCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.327
_cell_length_b   6.327
_cell_length_c   10.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   363.582
_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  0.518  1.0
  Ba  Ba1  1  0.333  0.667  0.018  1.0
  Yb  Yb2  1  0.667  0.333  0.873  1.0
  Yb  Yb3  1  0.333  0.667  0.373  1.0
  Co  Co4  1  0.172  0.828  0.681  1.0
  Co  Co5  1  0.828  0.656  0.181  1.0
  Co  Co6  1  0.828  0.172  0.181  1.0
  Co  Co7  1  0.000  0.000  0.937  1.0
  Co  Co8  1  0.656  0.828  0.681  1.0
  Co  Co9  1  0.172  0.344  0.681  1.0
  Co  Co10  1  0.344  0.172  0.181  1.0
  Co  Co11  1  0.000  0.000  0.437  1.0
  O  O12  1  0.671  0.836  0.501  1.0
  O  O13  1  0.505  0.495  0.726  1.0
  O  O14  1  0.836  0.671  0.001  1.0
  O  O15  1  0.495  0.505  0.226  1.0
  O  O16  1  0.164  0.836  0.501  1.0
  O  O17  1  0.990  0.495  0.726  1.0
  O  O18  1  0.000  0.000  0.748  1.0
  O  O19  1  0.505  0.010  0.726  1.0
  O  O20  1  0.495  0.990  0.226  1.0
  O  O21  1  0.329  0.164  0.001  1.0
  O  O22  1  0.010  0.505  0.226  1.0
  O  O23  1  0.164  0.329  0.501  1.0
  O  O24  1  0.000  0.000  0.248  1.0
  O  O25  1  0.836  0.164  0.001  1.0
[/CIF]
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