The compound described by YBaCo4O7 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Co(1)O4 tetrahedra, edges with three equivalent Co(3)O4 tetrahedra, edges with six equivalent Co(2)O4 tetrahedra, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form YO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, corners with six equivalent Co(2)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the third Co site, Co(3) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Co(1), and one Co(3) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one Co(2), and one Co(3) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), and two equivalent Co(2) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Co(1), and one Co(2) atom. In the fifth O site, O(3) is bonded in a tetrahedral geometry to one Co(1), one Co(3), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_BaYCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   10.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.610
_symmetry_Int_Tables_number   1
_cell_volume   370.096
_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  0.336  0.664  0.499  1.0
  Ba  Ba1  1  0.664  0.336  0.999  1.0
  Y  Y2  1  0.333  0.667  0.130  1.0
  Y  Y3  1  0.667  0.333  0.630  1.0
  Co  Co4  1  0.830  0.170  0.312  1.0
  Co  Co5  1  0.832  0.665  0.310  1.0
  Co  Co6  1  0.335  0.168  0.310  1.0
  Co  Co7  1  0.170  0.830  0.812  1.0
  Co  Co8  1  0.168  0.335  0.810  1.0
  Co  Co9  1  0.665  0.832  0.810  1.0
  Co  Co10  1  0.002  0.998  0.554  1.0
  Co  Co11  1  0.998  0.002  0.054  1.0
  O  O12  1  0.500  0.500  0.253  1.0
  O  O13  1  0.499  0.999  0.252  1.0
  O  O14  1  0.001  0.501  0.252  1.0
  O  O15  1  0.500  0.500  0.753  1.0
  O  O16  1  0.501  0.001  0.752  1.0
  O  O17  1  0.999  0.499  0.752  1.0
  O  O18  1  0.002  0.998  0.743  1.0
  O  O19  1  0.998  0.002  0.243  1.0
  O  O20  1  0.838  0.162  0.502  1.0
  O  O21  1  0.830  0.678  0.504  1.0
  O  O22  1  0.322  0.170  0.504  1.0
  O  O23  1  0.162  0.838  0.002  1.0
  O  O24  1  0.170  0.322  0.004  1.0
  O  O25  1  0.678  0.830  0.004  1.0
[/CIF]
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The compound described by YBaCo4O7 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Co(1)O4 tetrahedra, edges with three equivalent Co(3)O4 tetrahedra, edges with six equivalent Co(2)O4 tetrahedra, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form YO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, corners with six equivalent Co(2)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the third Co site, Co(3) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Co(1), and one Co(3) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), one Co(2), and one Co(3) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), and two equivalent Co(2) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Co(1), and one Co(2) atom. In the fifth O site, O(3) is bonded in a tetrahedral geometry to one Co(1), one Co(3), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_BaYCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   10.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.610
_symmetry_Int_Tables_number   1
_cell_volume   370.096
_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  0.336  0.664  0.499  1.0
  Ba  Ba1  1  0.664  0.336  0.999  1.0
  Y  Y2  1  0.333  0.667  0.130  1.0
  Y  Y3  1  0.667  0.333  0.630  1.0
  Co  Co4  1  0.830  0.170  0.312  1.0
  Co  Co5  1  0.832  0.665  0.310  1.0
  Co  Co6  1  0.335  0.168  0.310  1.0
  Co  Co7  1  0.170  0.830  0.812  1.0
  Co  Co8  1  0.168  0.335  0.810  1.0
  Co  Co9  1  0.665  0.832  0.810  1.0
  Co  Co10  1  0.002  0.998  0.554  1.0
  Co  Co11  1  0.998  0.002  0.054  1.0
  O  O12  1  0.500  0.500  0.253  1.0
  O  O13  1  0.499  0.999  0.252  1.0
  O  O14  1  0.001  0.501  0.252  1.0
  O  O15  1  0.500  0.500  0.753  1.0
  O  O16  1  0.501  0.001  0.752  1.0
  O  O17  1  0.999  0.499  0.752  1.0
  O  O18  1  0.002  0.998  0.743  1.0
  O  O19  1  0.998  0.002  0.243  1.0
  O  O20  1  0.838  0.162  0.502  1.0
  O  O21  1  0.830  0.678  0.504  1.0
  O  O22  1  0.322  0.170  0.504  1.0
  O  O23  1  0.162  0.838  0.002  1.0
  O  O24  1  0.170  0.322  0.004  1.0
  O  O25  1  0.678  0.830  0.004  1.0
[/CIF]
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