The material structure described by Ba2MgYb(CuO2)4 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) 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 in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate 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 5-coordinate geometry to two equivalent Mg(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 a mixture of distorted corner, face, and edge-sharing OBa2Yb2Cu2 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 a mixture of distorted corner, face, and edge-sharing OBa2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba2YbMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.735
_cell_length_b   3.938
_cell_length_c   15.210
_cell_angle_alpha   96.424
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.313
_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  0.394  0.763  1.0
  Ba  Ba1  1  0.500  0.606  0.237  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.957  0.905  1.0
  Cu  Cu5  1  0.000  0.043  0.095  1.0
  Cu  Cu6  1  0.000  0.840  0.590  1.0
  Cu  Cu7  1  0.000  0.160  0.410  1.0
  O  O8  1  0.000  0.290  0.549  1.0
  O  O9  1  0.000  0.710  0.451  1.0
  O  O10  1  0.000  0.455  0.900  1.0
  O  O11  1  0.000  0.545  0.100  1.0
  O  O12  1  0.500  0.955  0.901  1.0
  O  O13  1  0.500  0.045  0.099  1.0
  O  O14  1  0.000  0.871  0.711  1.0
  O  O15  1  0.000  0.129  0.289  1.0
[/CIF]
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The material structure described by Ba2MgYb(CuO2)4 crystallizes in the monoclinic P2/m space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) 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 in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate 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 5-coordinate geometry to two equivalent Mg(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 a mixture of distorted corner, face, and edge-sharing OBa2Yb2Cu2 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 a mixture of distorted corner, face, and edge-sharing OBa2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba2YbMg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.735
_cell_length_b   3.938
_cell_length_c   15.210
_cell_angle_alpha   96.424
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.313
_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  0.394  0.763  1.0
  Ba  Ba1  1  0.500  0.606  0.237  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.957  0.905  1.0
  Cu  Cu5  1  0.000  0.043  0.095  1.0
  Cu  Cu6  1  0.000  0.840  0.590  1.0
  Cu  Cu7  1  0.000  0.160  0.410  1.0
  O  O8  1  0.000  0.290  0.549  1.0
  O  O9  1  0.000  0.710  0.451  1.0
  O  O10  1  0.000  0.455  0.900  1.0
  O  O11  1  0.000  0.545  0.100  1.0
  O  O12  1  0.500  0.955  0.901  1.0
  O  O13  1  0.500  0.045  0.099  1.0
  O  O14  1  0.000  0.871  0.711  1.0
  O  O15  1  0.000  0.129  0.289  1.0
[/CIF]
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