The compound described by Ba4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six 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 two equivalent Se(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Se(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent O(2) atoms to form SeO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CuSe octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuSe octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Se(1) atom to form distorted OBa4CuSe octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuSe octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu3SeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.000
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   264.020
_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  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.250  0.750  0.500  1.0
  O  O9  1  0.770  0.000  0.770  1.0
  O  O10  1  0.000  0.770  0.770  1.0
  O  O11  1  0.000  0.230  0.230  1.0
  O  O12  1  0.230  0.230  0.000  1.0
  O  O13  1  0.230  0.000  0.230  1.0
  O  O14  1  0.770  0.770  0.000  1.0
  O  O15  1  0.750  0.250  0.500  1.0
  O  O16  1  0.500  0.250  0.750  1.0
  O  O17  1  0.500  0.750  0.250  1.0
  O  O18  1  0.250  0.500  0.750  1.0
  O  O19  1  0.750  0.500  0.250  1.0
[/CIF]
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The compound described by Ba4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six 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 two equivalent Se(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Se(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent O(2) atoms to form SeO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CuSe octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuSe octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Se(1) atom to form distorted OBa4CuSe octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuSe octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Cu3SeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.000
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   264.020
_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  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.250  0.750  0.500  1.0
  O  O9  1  0.770  0.000  0.770  1.0
  O  O10  1  0.000  0.770  0.770  1.0
  O  O11  1  0.000  0.230  0.230  1.0
  O  O12  1  0.230  0.230  0.000  1.0
  O  O13  1  0.230  0.000  0.230  1.0
  O  O14  1  0.770  0.770  0.000  1.0
  O  O15  1  0.750  0.250  0.500  1.0
  O  O16  1  0.500  0.250  0.750  1.0
  O  O17  1  0.500  0.750  0.250  1.0
  O  O18  1  0.250  0.500  0.750  1.0
  O  O19  1  0.750  0.500  0.250  1.0
[/CIF]
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