The material structure described by Ba2Sm(CuO2)3 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ba2Sm(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.909
_cell_length_b   3.909
_cell_length_c   12.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.777
_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  0.000  0.000  0.195  1.0
  Ba  Ba1  1  0.000  0.000  0.805  1.0
  Sm  Sm2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.362  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.638  1.0
  O  O6  1  0.000  0.500  0.375  1.0
  O  O7  1  0.500  0.000  0.375  1.0
  O  O8  1  0.000  0.500  0.625  1.0
  O  O9  1  0.500  0.500  0.149  1.0
  O  O10  1  0.500  0.500  0.851  1.0
  O  O11  1  0.500  0.000  0.625  1.0
[/CIF]
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The material structure described by Ba2Sm(CuO2)3 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ba2Sm(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.909
_cell_length_b   3.909
_cell_length_c   12.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.777
_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  0.000  0.000  0.195  1.0
  Ba  Ba1  1  0.000  0.000  0.805  1.0
  Sm  Sm2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.362  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.638  1.0
  O  O6  1  0.000  0.500  0.375  1.0
  O  O7  1  0.500  0.000  0.375  1.0
  O  O8  1  0.000  0.500  0.625  1.0
  O  O9  1  0.500  0.500  0.149  1.0
  O  O10  1  0.500  0.500  0.851  1.0
  O  O11  1  0.500  0.000  0.625  1.0
[/CIF]
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