The material structure described by Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. In the second Sm site, Sm(2) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Sm(1), and one Cu(1) atom to form distorted OBa4SmCu octahedra that share corners with two equivalent O(1)Ba4SmCu octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, corners with twelve equivalent O(2)Ba4SmCu octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Sm(2), and one Cu(2) atom to form distorted OBa4SmCu octahedra that share corners with two equivalent O(2)Ba4SmCu octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, corners with twelve equivalent O(1)Ba4SmCu octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(1)Ba4SmCu octahedra, corners with four equivalent O(2)Ba4SmCu octahedra, corners with ten equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent O(1)Ba4SmCu octahedra, edges with two equivalent O(2)Ba4SmCu octahedra, faces with two equivalent O(1)Ba4SmCu octahedra, and faces with two equivalent O(2)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Sm(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.235
_cell_length_b   8.235
_cell_length_c   8.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.459
_cell_formula_units_Z   2
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  0.249  0.249  0.751  1.0
  Ba  Ba1  1  0.249  0.751  0.249  1.0
  Ba  Ba2  1  0.751  0.249  0.249  1.0
  Ba  Ba3  1  0.751  0.751  0.751  1.0
  Ba  Ba4  1  0.751  0.751  0.249  1.0
  Ba  Ba5  1  0.751  0.249  0.751  1.0
  Ba  Ba6  1  0.249  0.751  0.751  1.0
  Ba  Ba7  1  0.249  0.249  0.249  1.0
  Sm  Sm8  1  0.500  0.500  0.500  1.0
  Sm  Sm9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.500  0.000  0.000  1.0
  Cu  Cu14  1  0.000  0.500  0.000  1.0
  Cu  Cu15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.223  0.500  0.500  1.0
  O  O17  1  0.777  0.500  0.500  1.0
  O  O18  1  0.500  0.223  0.500  1.0
  O  O19  1  0.500  0.777  0.500  1.0
  O  O20  1  0.500  0.500  0.223  1.0
  O  O21  1  0.500  0.500  0.777  1.0
  O  O22  1  0.277  0.000  0.000  1.0
  O  O23  1  0.723  0.000  0.000  1.0
  O  O24  1  0.000  0.277  0.000  1.0
  O  O25  1  0.000  0.723  0.000  1.0
  O  O26  1  0.000  0.000  0.277  1.0
  O  O27  1  0.000  0.000  0.723  1.0
  O  O28  1  0.257  0.000  0.500  1.0
  O  O29  1  0.743  0.000  0.500  1.0
  O  O30  1  0.500  0.257  0.000  1.0
  O  O31  1  0.500  0.743  0.000  1.0
  O  O32  1  0.000  0.500  0.257  1.0
  O  O33  1  0.000  0.500  0.743  1.0
[/CIF]
.
The material structure described by Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. In the second Sm site, Sm(2) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Sm(1), and one Cu(1) atom to form distorted OBa4SmCu octahedra that share corners with two equivalent O(1)Ba4SmCu octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, corners with twelve equivalent O(2)Ba4SmCu octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Sm(2), and one Cu(2) atom to form distorted OBa4SmCu octahedra that share corners with two equivalent O(2)Ba4SmCu octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra, corners with twelve equivalent O(1)Ba4SmCu octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(3)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent O(1)Ba4SmCu octahedra, corners with four equivalent O(2)Ba4SmCu octahedra, corners with ten equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent O(1)Ba4SmCu octahedra, edges with two equivalent O(2)Ba4SmCu octahedra, faces with two equivalent O(1)Ba4SmCu octahedra, and faces with two equivalent O(2)Ba4SmCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Sm(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.235
_cell_length_b   8.235
_cell_length_c   8.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.459
_cell_formula_units_Z   2
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  0.249  0.249  0.751  1.0
  Ba  Ba1  1  0.249  0.751  0.249  1.0
  Ba  Ba2  1  0.751  0.249  0.249  1.0
  Ba  Ba3  1  0.751  0.751  0.751  1.0
  Ba  Ba4  1  0.751  0.751  0.249  1.0
  Ba  Ba5  1  0.751  0.249  0.751  1.0
  Ba  Ba6  1  0.249  0.751  0.751  1.0
  Ba  Ba7  1  0.249  0.249  0.249  1.0
  Sm  Sm8  1  0.500  0.500  0.500  1.0
  Sm  Sm9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  Cu  Cu12  1  0.500  0.500  0.000  1.0
  Cu  Cu13  1  0.500  0.000  0.000  1.0
  Cu  Cu14  1  0.000  0.500  0.000  1.0
  Cu  Cu15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.223  0.500  0.500  1.0
  O  O17  1  0.777  0.500  0.500  1.0
  O  O18  1  0.500  0.223  0.500  1.0
  O  O19  1  0.500  0.777  0.500  1.0
  O  O20  1  0.500  0.500  0.223  1.0
  O  O21  1  0.500  0.500  0.777  1.0
  O  O22  1  0.277  0.000  0.000  1.0
  O  O23  1  0.723  0.000  0.000  1.0
  O  O24  1  0.000  0.277  0.000  1.0
  O  O25  1  0.000  0.723  0.000  1.0
  O  O26  1  0.000  0.000  0.277  1.0
  O  O27  1  0.000  0.000  0.723  1.0
  O  O28  1  0.257  0.000  0.500  1.0
  O  O29  1  0.743  0.000  0.500  1.0
  O  O30  1  0.500  0.257  0.000  1.0
  O  O31  1  0.500  0.743  0.000  1.0
  O  O32  1  0.000  0.500  0.257  1.0
  O  O33  1  0.000  0.500  0.743  1.0
[/CIF]
.