The material structure described by YBaCo4O7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Y(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form YO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with three equivalent Co(4)O4 tetrahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), 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(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(4), and one O(6) 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, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(4), and one O(7) 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, and corners with two equivalent Co(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(2) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(3) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(4) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(3), and one Co(4) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(2), and one Co(4) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(2), and one Co(3) atom. In the seventh O site, O(4) is bonded in a tetrahedral geometry to one Co(1), one Co(2), one Co(3), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.379
_cell_length_c   10.449
_cell_angle_alpha   89.852
_cell_angle_beta   89.852
_cell_angle_gamma   119.783
_symmetry_Int_Tables_number   1
_cell_volume   369.000
_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  0.333  0.662  0.016  1.0
  Ba  Ba1  1  0.662  0.333  0.516  1.0
  Y  Y2  1  0.335  0.665  0.624  1.0
  Y  Y3  1  0.665  0.335  0.124  1.0
  Co  Co4  1  0.006  0.995  0.059  1.0
  Co  Co5  1  0.995  0.006  0.559  1.0
  Co  Co6  1  0.836  0.661  0.815  1.0
  Co  Co7  1  0.339  0.183  0.814  1.0
  Co  Co8  1  0.819  0.161  0.814  1.0
  Co  Co9  1  0.661  0.836  0.315  1.0
  Co  Co10  1  0.183  0.339  0.314  1.0
  Co  Co11  1  0.161  0.819  0.314  1.0
  O  O12  1  0.504  0.014  0.744  1.0
  O  O13  1  0.980  0.471  0.740  1.0
  O  O14  1  0.514  0.509  0.742  1.0
  O  O15  1  0.014  0.504  0.244  1.0
  O  O16  1  0.471  0.980  0.240  1.0
  O  O17  1  0.509  0.514  0.242  1.0
  O  O18  1  0.004  0.997  0.254  1.0
  O  O19  1  0.997  0.004  0.754  1.0
  O  O20  1  0.882  0.665  0.999  1.0
  O  O21  1  0.335  0.213  1.000  1.0
  O  O22  1  0.796  0.121  0.992  1.0
  O  O23  1  0.665  0.882  0.499  1.0
  O  O24  1  0.213  0.335  0.500  1.0
  O  O25  1  0.121  0.796  0.492  1.0
[/CIF]
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The material structure described by YBaCo4O7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Y(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form YO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with three equivalent Co(4)O4 tetrahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), 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(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(4), and one O(6) 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, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(4), and one O(7) 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, and corners with two equivalent Co(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(2) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(3) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Y(1), one Co(1), and one Co(4) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(3), and one Co(4) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(2), and one Co(4) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), one Co(2), and one Co(3) atom. In the seventh O site, O(4) is bonded in a tetrahedral geometry to one Co(1), one Co(2), one Co(3), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.379
_cell_length_b   6.379
_cell_length_c   10.449
_cell_angle_alpha   89.852
_cell_angle_beta   89.852
_cell_angle_gamma   119.783
_symmetry_Int_Tables_number   1
_cell_volume   369.000
_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  0.333  0.662  0.016  1.0
  Ba  Ba1  1  0.662  0.333  0.516  1.0
  Y  Y2  1  0.335  0.665  0.624  1.0
  Y  Y3  1  0.665  0.335  0.124  1.0
  Co  Co4  1  0.006  0.995  0.059  1.0
  Co  Co5  1  0.995  0.006  0.559  1.0
  Co  Co6  1  0.836  0.661  0.815  1.0
  Co  Co7  1  0.339  0.183  0.814  1.0
  Co  Co8  1  0.819  0.161  0.814  1.0
  Co  Co9  1  0.661  0.836  0.315  1.0
  Co  Co10  1  0.183  0.339  0.314  1.0
  Co  Co11  1  0.161  0.819  0.314  1.0
  O  O12  1  0.504  0.014  0.744  1.0
  O  O13  1  0.980  0.471  0.740  1.0
  O  O14  1  0.514  0.509  0.742  1.0
  O  O15  1  0.014  0.504  0.244  1.0
  O  O16  1  0.471  0.980  0.240  1.0
  O  O17  1  0.509  0.514  0.242  1.0
  O  O18  1  0.004  0.997  0.254  1.0
  O  O19  1  0.997  0.004  0.754  1.0
  O  O20  1  0.882  0.665  0.999  1.0
  O  O21  1  0.335  0.213  1.000  1.0
  O  O22  1  0.796  0.121  0.992  1.0
  O  O23  1  0.665  0.882  0.499  1.0
  O  O24  1  0.213  0.335  0.500  1.0
  O  O25  1  0.121  0.796  0.492  1.0
[/CIF]
.