The compound described by YbBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Yb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. 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 Yb(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YbCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.838
_cell_length_b   3.876
_cell_length_c   11.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.761
_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  0.189  1.0
  Ba  Ba1  1  0.500  0.500  0.811  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.357  1.0
  Cu  Cu4  1  0.000  0.000  0.643  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.375  1.0
  O  O7  1  0.500  0.000  0.625  1.0
  O  O8  1  0.000  0.500  0.374  1.0
  O  O9  1  0.000  0.500  0.626  1.0
  O  O10  1  0.000  0.000  0.157  1.0
  O  O11  1  0.000  0.000  0.843  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by YbBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Yb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. 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 Yb(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba2YbCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.838
_cell_length_b   3.876
_cell_length_c   11.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.761
_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  0.189  1.0
  Ba  Ba1  1  0.500  0.500  0.811  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.357  1.0
  Cu  Cu4  1  0.000  0.000  0.643  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.000  0.375  1.0
  O  O7  1  0.500  0.000  0.625  1.0
  O  O8  1  0.000  0.500  0.374  1.0
  O  O9  1  0.000  0.500  0.626  1.0
  O  O10  1  0.000  0.000  0.157  1.0
  O  O11  1  0.000  0.000  0.843  1.0
  O  O12  1  0.000  0.500  0.000  1.0
[/CIF]
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