The compound described by BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sm(1)O12 cuboctahedra, faces with two equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Sm(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sm(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaSm(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   3.850
_cell_length_c   7.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.605
_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  0.500  1.0
  Sm  Sm1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.247  1.0
  Co  Co3  1  0.000  0.000  0.753  1.0
  O  O4  1  0.000  0.500  0.219  1.0
  O  O5  1  0.000  0.500  0.781  1.0
  O  O6  1  0.500  0.000  0.219  1.0
  O  O7  1  0.500  0.000  0.781  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sm(1)O12 cuboctahedra, faces with two equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Sm(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sm(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaSm(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   3.850
_cell_length_c   7.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.605
_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  0.500  1.0
  Sm  Sm1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.247  1.0
  Co  Co3  1  0.000  0.000  0.753  1.0
  O  O4  1  0.000  0.500  0.219  1.0
  O  O5  1  0.000  0.500  0.781  1.0
  O  O6  1  0.500  0.000  0.219  1.0
  O  O7  1  0.500  0.000  0.781  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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