The material described by BaSrSmCu3O7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. Sm(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Sr4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, edges with four equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the sixth O site, O(6) is bonded to four equivalent Sr(1), one Cu(2), and one Cu(3) atom to form distorted OSr4Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Sr4Cu2 octahedra, edges with four equivalent O(6)Sr4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Cu(3) atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Sr4Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(6)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-68°. is represented by the CIF file [CIF]
data_BaSrSmCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.794
_cell_length_b   3.928
_cell_length_c   11.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.736
_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  0.177  1.0
  Sr  Sr1  1  0.500  0.500  0.821  1.0
  Sm  Sm2  1  0.500  0.500  0.504  1.0
  Cu  Cu3  1  0.000  0.000  0.349  1.0
  Cu  Cu4  1  0.000  0.000  0.658  1.0
  Cu  Cu5  1  0.000  0.000  0.996  1.0
  O  O6  1  0.000  0.500  0.374  1.0
  O  O7  1  0.500  0.000  0.378  1.0
  O  O8  1  0.000  0.500  0.635  1.0
  O  O9  1  0.500  0.000  0.629  1.0
  O  O10  1  0.000  0.000  0.155  1.0
  O  O11  1  0.000  0.000  0.837  1.0
  O  O12  1  0.000  0.500  0.987  1.0
[/CIF]
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The material described by BaSrSmCu3O7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. Sm(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sm(1), and two equivalent Cu(2) atoms. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Sr4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, edges with four equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the sixth O site, O(6) is bonded to four equivalent Sr(1), one Cu(2), and one Cu(3) atom to form distorted OSr4Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Sr4Cu2 octahedra, edges with four equivalent O(6)Sr4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Cu(3) atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Sr4Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, faces with two equivalent O(5)Ba4Cu2 octahedra, and faces with two equivalent O(6)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-68°. is represented by the CIF file [CIF]
data_BaSrSmCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.794
_cell_length_b   3.928
_cell_length_c   11.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.736
_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  0.177  1.0
  Sr  Sr1  1  0.500  0.500  0.821  1.0
  Sm  Sm2  1  0.500  0.500  0.504  1.0
  Cu  Cu3  1  0.000  0.000  0.349  1.0
  Cu  Cu4  1  0.000  0.000  0.658  1.0
  Cu  Cu5  1  0.000  0.000  0.996  1.0
  O  O6  1  0.000  0.500  0.374  1.0
  O  O7  1  0.500  0.000  0.378  1.0
  O  O8  1  0.000  0.500  0.635  1.0
  O  O9  1  0.500  0.000  0.629  1.0
  O  O10  1  0.000  0.000  0.155  1.0
  O  O11  1  0.000  0.000  0.837  1.0
  O  O12  1  0.000  0.500  0.987  1.0
[/CIF]
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