The material described by CaLa2ZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Ca(1), four equivalent La(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLa2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   5.981
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   151.275
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.750  0.750  0.750  1.0
  La  La2  1  0.250  0.250  0.250  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.244  0.756  0.756  1.0
  O  O5  1  0.756  0.244  0.244  1.0
  O  O6  1  0.756  0.756  0.244  1.0
  O  O7  1  0.244  0.244  0.756  1.0
  O  O8  1  0.756  0.244  0.756  1.0
  O  O9  1  0.244  0.756  0.244  1.0
[/CIF]
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The material described by CaLa2ZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Ca(1), four equivalent La(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLa2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   5.981
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   151.275
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.750  0.750  0.750  1.0
  La  La2  1  0.250  0.250  0.250  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.244  0.756  0.756  1.0
  O  O5  1  0.756  0.244  0.244  1.0
  O  O6  1  0.756  0.756  0.244  1.0
  O  O7  1  0.244  0.244  0.756  1.0
  O  O8  1  0.756  0.244  0.756  1.0
  O  O9  1  0.244  0.756  0.244  1.0
[/CIF]
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