The material described by Y2Zr2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(12), one O(3), one O(8), two equivalent O(1), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(4), one O(9), two equivalent O(13), and two equivalent O(6) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(2), one O(6), one O(7), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(5), one O(7), one O(8), and two equivalent O(12) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second Zr site, Zr(2) is bonded to one O(10), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(8), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(13) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Y(4), two equivalent Y(1), and one Zr(1) atom to form distorted corner-sharing OY3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(2), one Y(3), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Y(2), one Zr(2), and one Zr(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Y(4), two equivalent Y(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(2), and two equivalent Zr(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(4), and one Zr(3) atom. In the ninth O site, O(9) is bonded to one Y(2), one Y(3), one Zr(3), and one Zr(4) atom to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the tenth O site, O(10) is bonded to one Y(2), one Y(3), one Zr(2), and one Zr(4) atom to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Y(3), one Y(4), one Zr(1), and one Zr(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(4), and one Zr(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Y(3), two equivalent Y(2), and two equivalent Zr(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Zr(3), and one Zr(4) atom. is represented by the CIF card [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.546
_cell_length_b   7.893
_cell_length_c   13.861
_cell_angle_alpha   81.557
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.174
_cell_formula_units_Z   4
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  0.327  0.862  0.559  1.0
  Y  Y1  1  0.779  0.763  0.928  1.0
  Y  Y2  1  0.243  0.713  0.134  1.0
  Y  Y3  1  0.759  0.638  0.399  1.0
  Y  Y4  1  0.259  0.362  0.601  1.0
  Y  Y5  1  0.743  0.287  0.866  1.0
  Y  Y6  1  0.279  0.237  0.072  1.0
  Y  Y7  1  0.827  0.138  0.441  1.0
  Zr  Zr8  1  0.265  0.926  0.320  1.0
  Zr  Zr9  1  0.763  0.973  0.119  1.0
  Zr  Zr10  1  0.777  0.589  0.673  1.0
  Zr  Zr11  1  0.265  0.532  0.875  1.0
  Zr  Zr12  1  0.765  0.468  0.125  1.0
  Zr  Zr13  1  0.277  0.411  0.327  1.0
  Zr  Zr14  1  0.263  0.027  0.881  1.0
  Zr  Zr15  1  0.765  0.074  0.680  1.0
  O  O16  1  0.551  0.923  0.417  1.0
  O  O17  1  0.421  0.004  0.175  1.0
  O  O18  1  0.634  0.830  0.674  1.0
  O  O19  1  0.385  0.778  0.883  1.0
  O  O20  1  0.044  0.846  0.434  1.0
  O  O21  1  0.051  0.926  0.022  1.0
  O  O22  1  0.967  0.862  0.230  1.0
  O  O23  1  0.111  0.634  0.622  1.0
  O  O24  1  0.915  0.585  0.827  1.0
  O  O25  1  0.635  0.729  0.085  1.0
  O  O26  1  0.402  0.677  0.299  1.0
  O  O27  1  0.576  0.578  0.548  1.0
  O  O28  1  0.547  0.440  0.977  1.0
  O  O29  1  0.475  0.474  0.767  1.0
  O  O30  1  0.975  0.526  0.233  1.0
  O  O31  1  0.047  0.560  0.023  1.0
  O  O32  1  0.076  0.422  0.452  1.0
  O  O33  1  0.902  0.323  0.701  1.0
  O  O34  1  0.135  0.271  0.915  1.0
  O  O35  1  0.415  0.415  0.173  1.0
  O  O36  1  0.611  0.366  0.378  1.0
  O  O37  1  0.467  0.138  0.770  1.0
  O  O38  1  0.551  0.074  0.978  1.0
  O  O39  1  0.544  0.154  0.566  1.0
  O  O40  1  0.885  0.222  0.117  1.0
  O  O41  1  0.134  0.170  0.326  1.0
  O  O42  1  0.921  0.996  0.825  1.0
  O  O43  1  0.051  0.077  0.583  1.0
[/CIF]
.
The material described by Y2Zr2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(12), one O(3), one O(8), two equivalent O(1), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(4), one O(9), two equivalent O(13), and two equivalent O(6) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(2), one O(6), one O(7), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(5), one O(7), one O(8), and two equivalent O(12) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second Zr site, Zr(2) is bonded to one O(10), one O(2), one O(4), one O(7), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(8), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(14), one O(4), one O(9), and two equivalent O(13) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Y(4), two equivalent Y(1), and one Zr(1) atom to form distorted corner-sharing OY3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(2), one Y(3), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Y(2), one Zr(2), and one Zr(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Y(4), two equivalent Y(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Y(3), two equivalent Y(2), and two equivalent Zr(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(4), and one Zr(3) atom. In the ninth O site, O(9) is bonded to one Y(2), one Y(3), one Zr(3), and one Zr(4) atom to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the tenth O site, O(10) is bonded to one Y(2), one Y(3), one Zr(2), and one Zr(4) atom to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Y(3), one Y(4), one Zr(1), and one Zr(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(4), and one Zr(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Y(3), two equivalent Y(2), and two equivalent Zr(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Zr(3), and one Zr(4) atom. is represented by the CIF card [CIF]
data_Y2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.546
_cell_length_b   7.893
_cell_length_c   13.861
_cell_angle_alpha   81.557
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.174
_cell_formula_units_Z   4
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  0.327  0.862  0.559  1.0
  Y  Y1  1  0.779  0.763  0.928  1.0
  Y  Y2  1  0.243  0.713  0.134  1.0
  Y  Y3  1  0.759  0.638  0.399  1.0
  Y  Y4  1  0.259  0.362  0.601  1.0
  Y  Y5  1  0.743  0.287  0.866  1.0
  Y  Y6  1  0.279  0.237  0.072  1.0
  Y  Y7  1  0.827  0.138  0.441  1.0
  Zr  Zr8  1  0.265  0.926  0.320  1.0
  Zr  Zr9  1  0.763  0.973  0.119  1.0
  Zr  Zr10  1  0.777  0.589  0.673  1.0
  Zr  Zr11  1  0.265  0.532  0.875  1.0
  Zr  Zr12  1  0.765  0.468  0.125  1.0
  Zr  Zr13  1  0.277  0.411  0.327  1.0
  Zr  Zr14  1  0.263  0.027  0.881  1.0
  Zr  Zr15  1  0.765  0.074  0.680  1.0
  O  O16  1  0.551  0.923  0.417  1.0
  O  O17  1  0.421  0.004  0.175  1.0
  O  O18  1  0.634  0.830  0.674  1.0
  O  O19  1  0.385  0.778  0.883  1.0
  O  O20  1  0.044  0.846  0.434  1.0
  O  O21  1  0.051  0.926  0.022  1.0
  O  O22  1  0.967  0.862  0.230  1.0
  O  O23  1  0.111  0.634  0.622  1.0
  O  O24  1  0.915  0.585  0.827  1.0
  O  O25  1  0.635  0.729  0.085  1.0
  O  O26  1  0.402  0.677  0.299  1.0
  O  O27  1  0.576  0.578  0.548  1.0
  O  O28  1  0.547  0.440  0.977  1.0
  O  O29  1  0.475  0.474  0.767  1.0
  O  O30  1  0.975  0.526  0.233  1.0
  O  O31  1  0.047  0.560  0.023  1.0
  O  O32  1  0.076  0.422  0.452  1.0
  O  O33  1  0.902  0.323  0.701  1.0
  O  O34  1  0.135  0.271  0.915  1.0
  O  O35  1  0.415  0.415  0.173  1.0
  O  O36  1  0.611  0.366  0.378  1.0
  O  O37  1  0.467  0.138  0.770  1.0
  O  O38  1  0.551  0.074  0.978  1.0
  O  O39  1  0.544  0.154  0.566  1.0
  O  O40  1  0.885  0.222  0.117  1.0
  O  O41  1  0.134  0.170  0.326  1.0
  O  O42  1  0.921  0.996  0.825  1.0
  O  O43  1  0.051  0.077  0.583  1.0
[/CIF]
.