The crystal structure described by BaSrSm(CuO2)3 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2) and four equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a linear geometry to one O(1) and one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF card [CIF]
data_BaSrSm(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.879
_cell_length_b   3.879
_cell_length_c   11.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.666
_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  0.810  1.0
  Sr  Sr1  1  0.500  0.500  0.200  1.0
  Sm  Sm2  1  0.500  0.500  0.499  1.0
  Cu  Cu3  1  0.000  0.000  0.641  1.0
  Cu  Cu4  1  0.000  0.000  0.353  1.0
  Cu  Cu5  1  0.000  0.000  0.005  1.0
  O  O6  1  0.000  0.000  0.851  1.0
  O  O7  1  0.000  0.000  0.156  1.0
  O  O8  1  0.500  0.000  0.623  1.0
  O  O9  1  0.000  0.500  0.623  1.0
  O  O10  1  0.500  0.000  0.370  1.0
  O  O11  1  0.000  0.500  0.370  1.0
[/CIF]
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The crystal structure described by BaSrSm(CuO2)3 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2) and four equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a linear geometry to one O(1) and one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Cu(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF card [CIF]
data_BaSrSm(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.879
_cell_length_b   3.879
_cell_length_c   11.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.666
_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  0.810  1.0
  Sr  Sr1  1  0.500  0.500  0.200  1.0
  Sm  Sm2  1  0.500  0.500  0.499  1.0
  Cu  Cu3  1  0.000  0.000  0.641  1.0
  Cu  Cu4  1  0.000  0.000  0.353  1.0
  Cu  Cu5  1  0.000  0.000  0.005  1.0
  O  O6  1  0.000  0.000  0.851  1.0
  O  O7  1  0.000  0.000  0.156  1.0
  O  O8  1  0.500  0.000  0.623  1.0
  O  O9  1  0.000  0.500  0.623  1.0
  O  O10  1  0.500  0.000  0.370  1.0
  O  O11  1  0.000  0.500  0.370  1.0
[/CIF]
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