The material structure described by Ba6ZrO8 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-22°. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share edges with twelve equivalent Ba(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and one Zr(1) atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent O(1)Ba4Zr square pyramids, edges with four equivalent O(2)Ba6 octahedra, and edges with four equivalent O(1)Ba4Zr square pyramids. In the second O site, O(2) is bonded to six equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(2)Ba6 octahedra and edges with twelve equivalent O(1)Ba4Zr square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba6ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.712
_cell_length_b   7.712
_cell_length_c   7.712
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   324.290
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ba  Ba4  1  0.000  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.799  0.201  0.201  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.201  0.799  0.201  1.0
  O  O10  1  0.201  0.201  0.799  1.0
  O  O11  1  0.799  0.799  0.201  1.0
  O  O12  1  0.799  0.201  0.799  1.0
  O  O13  1  0.750  0.750  0.750  1.0
  O  O14  1  0.201  0.799  0.799  1.0
[/CIF]
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The material structure described by Ba6ZrO8 crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with eight equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-22°. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share edges with twelve equivalent Ba(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and one Zr(1) atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent O(1)Ba4Zr square pyramids, edges with four equivalent O(2)Ba6 octahedra, and edges with four equivalent O(1)Ba4Zr square pyramids. In the second O site, O(2) is bonded to six equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(2)Ba6 octahedra and edges with twelve equivalent O(1)Ba4Zr square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba6ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.712
_cell_length_b   7.712
_cell_length_c   7.712
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   324.290
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ba  Ba4  1  0.000  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.799  0.201  0.201  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.201  0.799  0.201  1.0
  O  O10  1  0.201  0.201  0.799  1.0
  O  O11  1  0.799  0.799  0.201  1.0
  O  O12  1  0.799  0.201  0.799  1.0
  O  O13  1  0.750  0.750  0.750  1.0
  O  O14  1  0.201  0.799  0.799  1.0
[/CIF]
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