The material structure described by Ba2GdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form distorted OBa4CoCu octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with five equivalent O(2)Ba4CoCu octahedra, edges with four equivalent O(2)Ba4CoCu octahedra, and faces with two equivalent O(4)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with two equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(2)Ba4CoCu octahedra, edges with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba4CoCu octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF file [CIF]
data_Ba2GdCoCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   3.920
_cell_length_c   11.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.198
_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  0.500  0.500  0.185  1.0
  Ba  Ba1  1  0.500  0.500  0.815  1.0
  Gd  Gd2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.358  1.0
  Cu  Cu5  1  0.000  0.000  0.642  1.0
  O  O6  1  0.500  0.000  0.376  1.0
  O  O7  1  0.500  0.000  0.624  1.0
  O  O8  1  0.000  0.000  0.152  1.0
  O  O9  1  0.000  0.000  0.848  1.0
  O  O10  1  0.000  0.500  0.376  1.0
  O  O11  1  0.000  0.500  0.624  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba2GdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form distorted OBa4CoCu octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with five equivalent O(2)Ba4CoCu octahedra, edges with four equivalent O(2)Ba4CoCu octahedra, and faces with two equivalent O(4)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with two equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(2)Ba4CoCu octahedra, edges with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba4CoCu octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF file [CIF]
data_Ba2GdCoCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   3.920
_cell_length_c   11.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.198
_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  0.500  0.500  0.185  1.0
  Ba  Ba1  1  0.500  0.500  0.815  1.0
  Gd  Gd2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.358  1.0
  Cu  Cu5  1  0.000  0.000  0.642  1.0
  O  O6  1  0.500  0.000  0.376  1.0
  O  O7  1  0.500  0.000  0.624  1.0
  O  O8  1  0.000  0.000  0.152  1.0
  O  O9  1  0.000  0.000  0.848  1.0
  O  O10  1  0.000  0.500  0.376  1.0
  O  O11  1  0.000  0.500  0.624  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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