The compound described by Ba2SmMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Sm(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SmO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Sm(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Sm(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2SmMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   6.073
_cell_angle_alpha   119.419
_cell_angle_beta   119.419
_cell_angle_gamma   91.009
_symmetry_Int_Tables_number   1
_cell_volume   159.775
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.729  0.729  0.000  1.0
  O  O5  1  0.271  0.271  0.000  1.0
  O  O6  1  0.247  0.718  0.965  1.0
  O  O7  1  0.753  0.282  0.035  1.0
  O  O8  1  0.282  0.247  0.530  1.0
  O  O9  1  0.718  0.753  0.470  1.0
[/CIF]
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The compound described by Ba2SmMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Sm(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SmO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Sm(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Sm(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2SmMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   6.073
_cell_angle_alpha   119.419
_cell_angle_beta   119.419
_cell_angle_gamma   91.009
_symmetry_Int_Tables_number   1
_cell_volume   159.775
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.729  0.729  0.000  1.0
  O  O5  1  0.271  0.271  0.000  1.0
  O  O6  1  0.247  0.718  0.965  1.0
  O  O7  1  0.753  0.282  0.035  1.0
  O  O8  1  0.282  0.247  0.530  1.0
  O  O9  1  0.718  0.753  0.470  1.0
[/CIF]
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