The material structure described by Y2Zr2O7 crystallizes in the monoclinic C2/m space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent Zr(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O6 pentagonal pyramids, and edges with two equivalent Zr(1)O5 trigonal bipyramids. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent Y(1)O6 pentagonal pyramids,  a cornercorner with one Zr(1)O5 trigonal bipyramid, edges with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Zr(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form edge-sharing OY2Zr2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.628
_cell_angle_alpha   83.948
_cell_angle_beta   83.948
_cell_angle_gamma   108.121
_symmetry_Int_Tables_number   1
_cell_volume   185.973
_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
  Y  Y0  1  0.310  0.690  0.000  1.0
  Y  Y1  1  0.690  0.310  0.000  1.0
  Zr  Zr2  1  0.743  0.743  0.397  1.0
  Zr  Zr3  1  0.257  0.257  0.603  1.0
  O  O4  1  0.942  0.596  0.197  1.0
  O  O5  1  0.596  0.942  0.197  1.0
  O  O6  1  0.558  0.558  0.731  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.442  0.442  0.269  1.0
  O  O9  1  0.058  0.404  0.803  1.0
  O  O10  1  0.404  0.058  0.803  1.0
[/CIF]
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The material structure described by Y2Zr2O7 crystallizes in the monoclinic C2/m space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent Zr(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O6 pentagonal pyramids, and edges with two equivalent Zr(1)O5 trigonal bipyramids. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent Y(1)O6 pentagonal pyramids,  a cornercorner with one Zr(1)O5 trigonal bipyramid, edges with two equivalent Y(1)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one Zr(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form edge-sharing OY2Zr2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.628
_cell_angle_alpha   83.948
_cell_angle_beta   83.948
_cell_angle_gamma   108.121
_symmetry_Int_Tables_number   1
_cell_volume   185.973
_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
  Y  Y0  1  0.310  0.690  0.000  1.0
  Y  Y1  1  0.690  0.310  0.000  1.0
  Zr  Zr2  1  0.743  0.743  0.397  1.0
  Zr  Zr3  1  0.257  0.257  0.603  1.0
  O  O4  1  0.942  0.596  0.197  1.0
  O  O5  1  0.596  0.942  0.197  1.0
  O  O6  1  0.558  0.558  0.731  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.442  0.442  0.269  1.0
  O  O9  1  0.058  0.404  0.803  1.0
  O  O10  1  0.404  0.058  0.803  1.0
[/CIF]
.