The material described by La2Zr2O7 crystallizes in the cubic Fd-3m space group. La(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent La(1)O8 hexagonal bipyramids and edges with six equivalent Zr(1)O6 octahedra. Zr(1) is bonded to six equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent La(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with four equivalent O(1)La4 tetrahedra, corners with twelve equivalent O(2)La2Zr2 tetrahedra, and edges with six equivalent O(2)La2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form distorted OLa2Zr2 tetrahedra that share corners with two equivalent O(1)La4 tetrahedra, corners with twelve equivalent O(2)La2Zr2 tetrahedra,  an edgeedge with one O(1)La4 tetrahedra, and edges with four equivalent O(2)La2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.642
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   315.542
_cell_formula_units_Z   2
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
  La  La0  1  0.625  0.625  0.125  1.0
  La  La1  1  0.625  0.125  0.625  1.0
  La  La2  1  0.125  0.625  0.625  1.0
  La  La3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.125  0.125  0.625  1.0
  Zr  Zr5  1  0.125  0.625  0.125  1.0
  Zr  Zr6  1  0.625  0.125  0.125  1.0
  Zr  Zr7  1  0.125  0.125  0.125  1.0
  O  O8  1  0.750  0.750  0.750  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.043  0.457  0.043  1.0
  O  O11  1  0.793  0.207  0.793  1.0
  O  O12  1  0.043  0.043  0.457  1.0
  O  O13  1  0.457  0.043  0.043  1.0
  O  O14  1  0.043  0.457  0.457  1.0
  O  O15  1  0.457  0.457  0.043  1.0
  O  O16  1  0.457  0.043  0.457  1.0
  O  O17  1  0.207  0.793  0.793  1.0
  O  O18  1  0.793  0.207  0.207  1.0
  O  O19  1  0.207  0.793  0.207  1.0
  O  O20  1  0.793  0.793  0.207  1.0
  O  O21  1  0.207  0.207  0.793  1.0
[/CIF]
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The material described by La2Zr2O7 crystallizes in the cubic Fd-3m space group. La(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent La(1)O8 hexagonal bipyramids and edges with six equivalent Zr(1)O6 octahedra. Zr(1) is bonded to six equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent La(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with four equivalent O(1)La4 tetrahedra, corners with twelve equivalent O(2)La2Zr2 tetrahedra, and edges with six equivalent O(2)La2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Zr(1) atoms to form distorted OLa2Zr2 tetrahedra that share corners with two equivalent O(1)La4 tetrahedra, corners with twelve equivalent O(2)La2Zr2 tetrahedra,  an edgeedge with one O(1)La4 tetrahedra, and edges with four equivalent O(2)La2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.642
_cell_length_b   7.642
_cell_length_c   7.642
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   315.542
_cell_formula_units_Z   2
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
  La  La0  1  0.625  0.625  0.125  1.0
  La  La1  1  0.625  0.125  0.625  1.0
  La  La2  1  0.125  0.625  0.625  1.0
  La  La3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.125  0.125  0.625  1.0
  Zr  Zr5  1  0.125  0.625  0.125  1.0
  Zr  Zr6  1  0.625  0.125  0.125  1.0
  Zr  Zr7  1  0.125  0.125  0.125  1.0
  O  O8  1  0.750  0.750  0.750  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.043  0.457  0.043  1.0
  O  O11  1  0.793  0.207  0.793  1.0
  O  O12  1  0.043  0.043  0.457  1.0
  O  O13  1  0.457  0.043  0.043  1.0
  O  O14  1  0.043  0.457  0.457  1.0
  O  O15  1  0.457  0.457  0.043  1.0
  O  O16  1  0.457  0.043  0.457  1.0
  O  O17  1  0.207  0.793  0.793  1.0
  O  O18  1  0.793  0.207  0.207  1.0
  O  O19  1  0.207  0.793  0.207  1.0
  O  O20  1  0.793  0.793  0.207  1.0
  O  O21  1  0.207  0.207  0.793  1.0
[/CIF]
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