The compound described by Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Zr(1) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.211
_cell_length_b   4.211
_cell_length_c   8.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.664
_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  0.000  0.775  1.0
  Ba  Ba1  1  0.000  0.000  0.225  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.751  1.0
  O  O4  1  0.500  0.500  0.249  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with four equivalent Zr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Zr(1) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.211
_cell_length_b   4.211
_cell_length_c   8.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.664
_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  0.000  0.775  1.0
  Ba  Ba1  1  0.000  0.000  0.225  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.751  1.0
  O  O4  1  0.500  0.500  0.249  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
[/CIF]
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