The crystal structure described by Ba2CeZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(1) 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 Ce(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CeO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ce(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 linear geometry to four equivalent Ba(1), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Ba2CeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   6.180
_cell_length_c   6.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.500
_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  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Ce  Ce2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.258  0.258  1.0
  O  O5  1  0.000  0.742  0.742  1.0
  O  O6  1  0.000  0.258  0.742  1.0
  O  O7  1  0.000  0.742  0.258  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ba2CeZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(1) 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 Ce(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CeO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ce(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 linear geometry to four equivalent Ba(1), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Ba2CeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   6.180
_cell_length_c   6.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.500
_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  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Ce  Ce2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.258  0.258  1.0
  O  O5  1  0.000  0.742  0.742  1.0
  O  O6  1  0.000  0.258  0.742  1.0
  O  O7  1  0.000  0.742  0.258  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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