The material described by Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sr(1), one Cu(1), and one Cu(3) atom to form distorted OBa2Sr2Cu2 octahedra that share  a cornercorner with one O(4)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, corners with eight equivalent O(1)BaSrSm2Cu2 octahedra, edges with four equivalent O(3)Ba2Sr2Cu2 octahedra, and faces with four equivalent O(1)BaSrSm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(3)Ba2Sr2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, and edges with four equivalent O(4)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. In the third O site, O(1) is bonded to one Ba(1), one Sr(1), one Sm(1), one Sm(2), and two equivalent Cu(1) atoms to form distorted OBaSrSm2Cu2 octahedra that share corners with two equivalent O(1)BaSrSm2Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)BaSrSm2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, and faces with four equivalent O(1)BaSrSm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Sm(1), one Sm(2), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba3SrSm2(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.590
_cell_length_b   12.590
_cell_length_c   12.590
_cell_angle_alpha   154.751
_cell_angle_beta   154.751
_cell_angle_gamma   36.009
_symmetry_Int_Tables_number   1
_cell_volume   362.655
_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  0.904  0.904  0.000  1.0
  Ba  Ba1  1  0.096  0.096  0.000  1.0
  Ba  Ba2  1  0.596  0.596  0.000  1.0
  Sr  Sr3  1  0.400  0.400  0.000  1.0
  Sm  Sm4  1  0.750  0.750  0.000  1.0
  Sm  Sm5  1  0.250  0.250  0.000  1.0
  Cu  Cu6  1  0.322  0.822  0.500  1.0
  Cu  Cu7  1  0.822  0.322  0.500  1.0
  Cu  Cu8  1  0.179  0.679  0.500  1.0
  Cu  Cu9  1  0.679  0.179  0.500  1.0
  Cu  Cu10  1  0.999  0.499  0.500  1.0
  Cu  Cu11  1  0.499  0.999  0.500  1.0
  O  O12  1  0.562  0.066  0.000  1.0
  O  O13  1  0.066  0.562  0.000  1.0
  O  O14  1  0.562  0.562  0.496  1.0
  O  O15  1  0.066  0.066  0.504  1.0
  O  O16  1  0.438  0.937  0.000  1.0
  O  O17  1  0.937  0.438  0.000  1.0
  O  O18  1  0.438  0.438  0.501  1.0
  O  O19  1  0.937  0.937  0.499  1.0
  O  O20  1  0.424  0.924  0.500  1.0
  O  O21  1  0.924  0.424  0.500  1.0
  O  O22  1  0.075  0.575  0.500  1.0
  O  O23  1  0.575  0.075  0.500  1.0
[/CIF]
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The material described by Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sr(1), one Cu(1), and one Cu(3) atom to form distorted OBa2Sr2Cu2 octahedra that share  a cornercorner with one O(4)Ba4Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, corners with eight equivalent O(1)BaSrSm2Cu2 octahedra, edges with four equivalent O(3)Ba2Sr2Cu2 octahedra, and faces with four equivalent O(1)BaSrSm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(4) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Cu(2), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(3)Ba2Sr2Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, and edges with four equivalent O(4)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. In the third O site, O(1) is bonded to one Ba(1), one Sr(1), one Sm(1), one Sm(2), and two equivalent Cu(1) atoms to form distorted OBaSrSm2Cu2 octahedra that share corners with two equivalent O(1)BaSrSm2Cu2 octahedra, corners with four equivalent O(3)Ba2Sr2Cu2 octahedra, edges with two equivalent O(1)BaSrSm2Cu2 octahedra, faces with two equivalent O(3)Ba2Sr2Cu2 octahedra, and faces with four equivalent O(1)BaSrSm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Sm(1), one Sm(2), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Ba3SrSm2(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.590
_cell_length_b   12.590
_cell_length_c   12.590
_cell_angle_alpha   154.751
_cell_angle_beta   154.751
_cell_angle_gamma   36.009
_symmetry_Int_Tables_number   1
_cell_volume   362.655
_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  0.904  0.904  0.000  1.0
  Ba  Ba1  1  0.096  0.096  0.000  1.0
  Ba  Ba2  1  0.596  0.596  0.000  1.0
  Sr  Sr3  1  0.400  0.400  0.000  1.0
  Sm  Sm4  1  0.750  0.750  0.000  1.0
  Sm  Sm5  1  0.250  0.250  0.000  1.0
  Cu  Cu6  1  0.322  0.822  0.500  1.0
  Cu  Cu7  1  0.822  0.322  0.500  1.0
  Cu  Cu8  1  0.179  0.679  0.500  1.0
  Cu  Cu9  1  0.679  0.179  0.500  1.0
  Cu  Cu10  1  0.999  0.499  0.500  1.0
  Cu  Cu11  1  0.499  0.999  0.500  1.0
  O  O12  1  0.562  0.066  0.000  1.0
  O  O13  1  0.066  0.562  0.000  1.0
  O  O14  1  0.562  0.562  0.496  1.0
  O  O15  1  0.066  0.066  0.504  1.0
  O  O16  1  0.438  0.937  0.000  1.0
  O  O17  1  0.937  0.438  0.000  1.0
  O  O18  1  0.438  0.438  0.501  1.0
  O  O19  1  0.937  0.937  0.499  1.0
  O  O20  1  0.424  0.924  0.500  1.0
  O  O21  1  0.924  0.424  0.500  1.0
  O  O22  1  0.075  0.575  0.500  1.0
  O  O23  1  0.575  0.075  0.500  1.0
[/CIF]
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