The structure described by YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Yb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(4) and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Cu(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms to form distorted OBa2Yb2Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Yb2Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms to form distorted OBa2Yb2Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with three equivalent O(3)Ba2Yb2Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with four equivalent O(4)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba2Yb2Cu2 octahedra, and faces with two equivalent O(3)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. is represented by the CIF card [CIF]
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.078
_cell_length_b   14.078
_cell_length_c   3.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.354
_symmetry_Int_Tables_number   1
_cell_volume   206.543
_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  0.370  0.630  0.500  1.0
  Ba  Ba1  1  0.630  0.370  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.943  0.057  0.000  1.0
  Cu  Cu4  1  0.057  0.943  0.000  1.0
  Cu  Cu5  1  0.788  0.212  0.000  1.0
  Cu  Cu6  1  0.212  0.788  0.000  1.0
  O  O7  1  0.280  0.720  0.000  1.0
  O  O8  1  0.720  0.280  0.000  1.0
  O  O9  1  0.447  0.553  0.000  1.0
  O  O10  1  0.553  0.447  0.000  1.0
  O  O11  1  0.946  0.054  0.500  1.0
  O  O12  1  0.054  0.946  0.500  1.0
  O  O13  1  0.853  0.147  0.000  1.0
  O  O14  1  0.147  0.853  0.000  1.0
[/CIF]
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The structure described by YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Yb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(4) and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Cu(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms to form distorted OBa2Yb2Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Yb2Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Yb(1), and two equivalent Cu(1) atoms to form distorted OBa2Yb2Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with three equivalent O(3)Ba2Yb2Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(2)Ba2Yb2Cu2 octahedra, corners with four equivalent O(3)Ba2Yb2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, edges with four equivalent O(4)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba2Yb2Cu2 octahedra, and faces with two equivalent O(3)Ba2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. is represented by the CIF card [CIF]
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.078
_cell_length_b   14.078
_cell_length_c   3.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   164.354
_symmetry_Int_Tables_number   1
_cell_volume   206.543
_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  0.370  0.630  0.500  1.0
  Ba  Ba1  1  0.630  0.370  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.943  0.057  0.000  1.0
  Cu  Cu4  1  0.057  0.943  0.000  1.0
  Cu  Cu5  1  0.788  0.212  0.000  1.0
  Cu  Cu6  1  0.212  0.788  0.000  1.0
  O  O7  1  0.280  0.720  0.000  1.0
  O  O8  1  0.720  0.280  0.000  1.0
  O  O9  1  0.447  0.553  0.000  1.0
  O  O10  1  0.553  0.447  0.000  1.0
  O  O11  1  0.946  0.054  0.500  1.0
  O  O12  1  0.054  0.946  0.500  1.0
  O  O13  1  0.853  0.147  0.000  1.0
  O  O14  1  0.147  0.853  0.000  1.0
[/CIF]
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