The compound described by Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted GdO6 octahedra that share corners with two equivalent Zr(3)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Gd site, Gd(3) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent Zr(3)O6 octahedra and edges with four equivalent Zr(1)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, and edges with two equivalent Gd(3)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-66°. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Gd(3)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 50-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Zr(1), and one Zr(2) atom to form OGd2Zr2 tetrahedra that share corners with two equivalent O(3)Gd3Zr tetrahedra, corners with two equivalent O(5)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra,  an edgeedge with one O(3)Gd3Zr tetrahedra,  an edgeedge with one O(5)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded to one Gd(1), two equivalent Gd(2), and one Zr(3) atom to form OGd3Zr tetrahedra that share corners with two equivalent O(5)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra, corners with four equivalent O(3)Gd3Zr tetrahedra,  an edgeedge with one O(5)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Gd(3), one Zr(2), and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded to one Gd(3), two equivalent Gd(2), and one Zr(2) atom to form OGd3Zr tetrahedra that share corners with two equivalent O(3)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra, corners with four equivalent O(5)Gd3Zr tetrahedra,  an edgeedge with one O(3)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.560
_cell_length_b   7.582
_cell_length_c   10.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.214
_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
  Gd  Gd0  1  0.500  0.000  0.500  1.0
  Gd  Gd1  1  0.500  0.500  0.000  1.0
  Gd  Gd2  1  0.739  0.750  0.250  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Gd  Gd4  1  0.739  0.250  0.250  1.0
  Gd  Gd5  1  0.261  0.250  0.750  1.0
  Gd  Gd6  1  0.000  0.500  0.500  1.0
  Gd  Gd7  1  0.261  0.750  0.750  1.0
  Zr  Zr8  1  0.254  0.750  0.250  1.0
  Zr  Zr9  1  0.746  0.250  0.750  1.0
  Zr  Zr10  1  0.254  0.250  0.250  1.0
  Zr  Zr11  1  0.500  0.500  0.500  1.0
  Zr  Zr12  1  0.000  0.500  0.000  1.0
  Zr  Zr13  1  0.746  0.750  0.750  1.0
  Zr  Zr14  1  0.500  0.000  0.000  1.0
  Zr  Zr15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.477  0.749  0.377  1.0
  O  O17  1  0.523  0.251  0.623  1.0
  O  O18  1  0.477  0.251  0.377  1.0
  O  O19  1  0.949  0.287  0.879  1.0
  O  O20  1  0.523  0.249  0.877  1.0
  O  O21  1  0.241  0.500  0.893  1.0
  O  O22  1  0.753  0.500  0.668  1.0
  O  O23  1  0.759  0.500  0.107  1.0
  O  O24  1  0.259  0.500  0.611  1.0
  O  O25  1  0.523  0.751  0.877  1.0
  O  O26  1  0.477  0.751  0.123  1.0
  O  O27  1  0.949  0.713  0.879  1.0
  O  O28  1  0.051  0.713  0.121  1.0
  O  O29  1  0.523  0.749  0.623  1.0
  O  O30  1  0.051  0.787  0.379  1.0
  O  O31  1  0.753  0.000  0.832  1.0
  O  O32  1  0.247  0.000  0.168  1.0
  O  O33  1  0.759  0.000  0.393  1.0
  O  O34  1  0.241  0.000  0.607  1.0
  O  O35  1  0.741  0.000  0.111  1.0
  O  O36  1  0.051  0.213  0.379  1.0
  O  O37  1  0.949  0.213  0.621  1.0
  O  O38  1  0.477  0.249  0.123  1.0
  O  O39  1  0.051  0.287  0.121  1.0
  O  O40  1  0.247  0.500  0.332  1.0
  O  O41  1  0.741  0.500  0.389  1.0
  O  O42  1  0.949  0.787  0.621  1.0
  O  O43  1  0.259  0.000  0.889  1.0
[/CIF]
.
The compound described by Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted GdO6 octahedra that share corners with two equivalent Zr(3)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Gd site, Gd(3) is bonded to two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent Zr(3)O6 octahedra and edges with four equivalent Zr(1)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, and edges with two equivalent Gd(3)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 49-66°. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Gd(3)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 50-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Zr(1), and one Zr(2) atom to form OGd2Zr2 tetrahedra that share corners with two equivalent O(3)Gd3Zr tetrahedra, corners with two equivalent O(5)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra,  an edgeedge with one O(3)Gd3Zr tetrahedra,  an edgeedge with one O(5)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded to one Gd(1), two equivalent Gd(2), and one Zr(3) atom to form OGd3Zr tetrahedra that share corners with two equivalent O(5)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra, corners with four equivalent O(3)Gd3Zr tetrahedra,  an edgeedge with one O(5)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Gd(3), one Zr(2), and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded to one Gd(3), two equivalent Gd(2), and one Zr(2) atom to form OGd3Zr tetrahedra that share corners with two equivalent O(3)Gd3Zr tetrahedra, corners with four equivalent O(1)Gd2Zr2 tetrahedra, corners with four equivalent O(5)Gd3Zr tetrahedra,  an edgeedge with one O(3)Gd3Zr tetrahedra, and edges with two equivalent O(1)Gd2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.560
_cell_length_b   7.582
_cell_length_c   10.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.214
_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
  Gd  Gd0  1  0.500  0.000  0.500  1.0
  Gd  Gd1  1  0.500  0.500  0.000  1.0
  Gd  Gd2  1  0.739  0.750  0.250  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Gd  Gd4  1  0.739  0.250  0.250  1.0
  Gd  Gd5  1  0.261  0.250  0.750  1.0
  Gd  Gd6  1  0.000  0.500  0.500  1.0
  Gd  Gd7  1  0.261  0.750  0.750  1.0
  Zr  Zr8  1  0.254  0.750  0.250  1.0
  Zr  Zr9  1  0.746  0.250  0.750  1.0
  Zr  Zr10  1  0.254  0.250  0.250  1.0
  Zr  Zr11  1  0.500  0.500  0.500  1.0
  Zr  Zr12  1  0.000  0.500  0.000  1.0
  Zr  Zr13  1  0.746  0.750  0.750  1.0
  Zr  Zr14  1  0.500  0.000  0.000  1.0
  Zr  Zr15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.477  0.749  0.377  1.0
  O  O17  1  0.523  0.251  0.623  1.0
  O  O18  1  0.477  0.251  0.377  1.0
  O  O19  1  0.949  0.287  0.879  1.0
  O  O20  1  0.523  0.249  0.877  1.0
  O  O21  1  0.241  0.500  0.893  1.0
  O  O22  1  0.753  0.500  0.668  1.0
  O  O23  1  0.759  0.500  0.107  1.0
  O  O24  1  0.259  0.500  0.611  1.0
  O  O25  1  0.523  0.751  0.877  1.0
  O  O26  1  0.477  0.751  0.123  1.0
  O  O27  1  0.949  0.713  0.879  1.0
  O  O28  1  0.051  0.713  0.121  1.0
  O  O29  1  0.523  0.749  0.623  1.0
  O  O30  1  0.051  0.787  0.379  1.0
  O  O31  1  0.753  0.000  0.832  1.0
  O  O32  1  0.247  0.000  0.168  1.0
  O  O33  1  0.759  0.000  0.393  1.0
  O  O34  1  0.241  0.000  0.607  1.0
  O  O35  1  0.741  0.000  0.111  1.0
  O  O36  1  0.051  0.213  0.379  1.0
  O  O37  1  0.949  0.213  0.621  1.0
  O  O38  1  0.477  0.249  0.123  1.0
  O  O39  1  0.051  0.287  0.121  1.0
  O  O40  1  0.247  0.500  0.332  1.0
  O  O41  1  0.741  0.500  0.389  1.0
  O  O42  1  0.949  0.787  0.621  1.0
  O  O43  1  0.259  0.000  0.889  1.0
[/CIF]
.