The material structure described by Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form distorted OZr2Bi2 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra,  an edgeedge with one O(2)Bi4 tetrahedra, and edges with four equivalent O(1)Zr2Bi2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with four equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra, and edges with six equivalent O(1)Zr2Bi2 tetrahedra. is represented by the CIF card [CIF]
data_Zr2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.655
_cell_length_b   7.655
_cell_length_c   7.655
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   317.240
_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
  Zr  Zr0  1  0.125  0.125  0.125  1.0
  Zr  Zr1  1  0.125  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.125  0.125  1.0
  Zr  Zr3  1  0.125  0.625  0.125  1.0
  Bi  Bi4  1  0.625  0.625  0.125  1.0
  Bi  Bi5  1  0.625  0.125  0.625  1.0
  Bi  Bi6  1  0.625  0.625  0.625  1.0
  Bi  Bi7  1  0.125  0.625  0.625  1.0
  O  O8  1  0.041  0.041  0.459  1.0
  O  O9  1  0.209  0.209  0.791  1.0
  O  O10  1  0.209  0.791  0.791  1.0
  O  O11  1  0.209  0.791  0.209  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.791  0.209  0.791  1.0
  O  O14  1  0.791  0.791  0.209  1.0
  O  O15  1  0.791  0.209  0.209  1.0
  O  O16  1  0.459  0.459  0.041  1.0
  O  O17  1  0.459  0.041  0.041  1.0
  O  O18  1  0.041  0.459  0.041  1.0
  O  O19  1  0.459  0.041  0.459  1.0
  O  O20  1  0.041  0.459  0.459  1.0
  O  O21  1  0.750  0.750  0.750  1.0
[/CIF]
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The material structure described by Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form distorted OZr2Bi2 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra,  an edgeedge with one O(2)Bi4 tetrahedra, and edges with four equivalent O(1)Zr2Bi2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with four equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra, and edges with six equivalent O(1)Zr2Bi2 tetrahedra. is represented by the CIF card [CIF]
data_Zr2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.655
_cell_length_b   7.655
_cell_length_c   7.655
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   317.240
_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
  Zr  Zr0  1  0.125  0.125  0.125  1.0
  Zr  Zr1  1  0.125  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.125  0.125  1.0
  Zr  Zr3  1  0.125  0.625  0.125  1.0
  Bi  Bi4  1  0.625  0.625  0.125  1.0
  Bi  Bi5  1  0.625  0.125  0.625  1.0
  Bi  Bi6  1  0.625  0.625  0.625  1.0
  Bi  Bi7  1  0.125  0.625  0.625  1.0
  O  O8  1  0.041  0.041  0.459  1.0
  O  O9  1  0.209  0.209  0.791  1.0
  O  O10  1  0.209  0.791  0.791  1.0
  O  O11  1  0.209  0.791  0.209  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.791  0.209  0.791  1.0
  O  O14  1  0.791  0.791  0.209  1.0
  O  O15  1  0.791  0.209  0.209  1.0
  O  O16  1  0.459  0.459  0.041  1.0
  O  O17  1  0.459  0.041  0.041  1.0
  O  O18  1  0.041  0.459  0.041  1.0
  O  O19  1  0.459  0.041  0.459  1.0
  O  O20  1  0.041  0.459  0.459  1.0
  O  O21  1  0.750  0.750  0.750  1.0
[/CIF]
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