The material described by Y2Zr2O7 crystallizes in the cubic Fd-3m space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted OY2Zr2 tetrahedra that share corners with two equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra,  an edgeedge with one O(2)Y4 tetrahedra, and edges with four equivalent O(1)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra, and edges with six equivalent O(1)Y2Zr2 tetrahedra. is represented by the CIF card [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   7.501
_cell_length_c   7.501
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   298.448
_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
  Y  Y0  1  0.125  0.125  0.125  1.0
  Y  Y1  1  0.625  0.125  0.125  1.0
  Y  Y2  1  0.125  0.625  0.125  1.0
  Y  Y3  1  0.125  0.125  0.625  1.0
  Zr  Zr4  1  0.625  0.125  0.625  1.0
  Zr  Zr5  1  0.625  0.625  0.125  1.0
  Zr  Zr6  1  0.625  0.625  0.625  1.0
  Zr  Zr7  1  0.125  0.625  0.625  1.0
  O  O8  1  0.534  0.534  0.966  1.0
  O  O9  1  0.716  0.716  0.284  1.0
  O  O10  1  0.284  0.716  0.716  1.0
  O  O11  1  0.284  0.716  0.284  1.0
  O  O12  1  0.966  0.534  0.966  1.0
  O  O13  1  0.716  0.284  0.284  1.0
  O  O14  1  0.966  0.966  0.534  1.0
  O  O15  1  0.284  0.284  0.716  1.0
  O  O16  1  0.966  0.534  0.534  1.0
  O  O17  1  0.534  0.966  0.534  1.0
  O  O18  1  0.000  0.000  0.000  1.0
  O  O19  1  0.716  0.284  0.716  1.0
  O  O20  1  0.534  0.966  0.966  1.0
  O  O21  1  0.250  0.250  0.250  1.0
[/CIF]
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The material described by Y2Zr2O7 crystallizes in the cubic Fd-3m space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted OY2Zr2 tetrahedra that share corners with two equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra,  an edgeedge with one O(2)Y4 tetrahedra, and edges with four equivalent O(1)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Y(1) atoms to form OY4 tetrahedra that share corners with four equivalent O(2)Y4 tetrahedra, corners with twelve equivalent O(1)Y2Zr2 tetrahedra, and edges with six equivalent O(1)Y2Zr2 tetrahedra. is represented by the CIF card [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   7.501
_cell_length_c   7.501
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   298.448
_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
  Y  Y0  1  0.125  0.125  0.125  1.0
  Y  Y1  1  0.625  0.125  0.125  1.0
  Y  Y2  1  0.125  0.625  0.125  1.0
  Y  Y3  1  0.125  0.125  0.625  1.0
  Zr  Zr4  1  0.625  0.125  0.625  1.0
  Zr  Zr5  1  0.625  0.625  0.125  1.0
  Zr  Zr6  1  0.625  0.625  0.625  1.0
  Zr  Zr7  1  0.125  0.625  0.625  1.0
  O  O8  1  0.534  0.534  0.966  1.0
  O  O9  1  0.716  0.716  0.284  1.0
  O  O10  1  0.284  0.716  0.716  1.0
  O  O11  1  0.284  0.716  0.284  1.0
  O  O12  1  0.966  0.534  0.966  1.0
  O  O13  1  0.716  0.284  0.284  1.0
  O  O14  1  0.966  0.966  0.534  1.0
  O  O15  1  0.284  0.284  0.716  1.0
  O  O16  1  0.966  0.534  0.534  1.0
  O  O17  1  0.534  0.966  0.534  1.0
  O  O18  1  0.000  0.000  0.000  1.0
  O  O19  1  0.716  0.284  0.716  1.0
  O  O20  1  0.534  0.966  0.966  1.0
  O  O21  1  0.250  0.250  0.250  1.0
[/CIF]
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