The crystal structure described by Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are four 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 a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Gd(2) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.521
_cell_length_b   7.521
_cell_length_c   7.521
_cell_angle_alpha   122.153
_cell_angle_beta   118.801
_cell_angle_gamma   89.201
_symmetry_Int_Tables_number   1
_cell_volume   298.347
_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
  Gd  Gd0  1  0.000  0.000  0.500  1.0
  Gd  Gd1  1  0.000  0.500  0.000  1.0
  Gd  Gd2  1  0.500  0.500  0.500  1.0
  Gd  Gd3  1  0.500  0.000  0.000  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.500  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.363  0.111  0.716  1.0
  O  O9  1  0.895  0.111  0.247  1.0
  O  O10  1  0.871  0.621  0.250  1.0
  O  O11  1  0.895  0.648  0.784  1.0
  O  O12  1  0.363  0.648  0.253  1.0
  O  O13  1  0.331  0.081  0.250  1.0
  O  O14  1  0.637  0.889  0.284  1.0
  O  O15  1  0.105  0.889  0.753  1.0
  O  O16  1  0.129  0.379  0.750  1.0
  O  O17  1  0.105  0.352  0.216  1.0
  O  O18  1  0.637  0.352  0.747  1.0
  O  O19  1  0.669  0.919  0.750  1.0
  O  O20  1  0.633  0.383  0.250  1.0
  O  O21  1  0.367  0.617  0.750  1.0
[/CIF]
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The crystal structure described by Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are four 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 a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Gd(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Gd(2) and two equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.521
_cell_length_b   7.521
_cell_length_c   7.521
_cell_angle_alpha   122.153
_cell_angle_beta   118.801
_cell_angle_gamma   89.201
_symmetry_Int_Tables_number   1
_cell_volume   298.347
_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
  Gd  Gd0  1  0.000  0.000  0.500  1.0
  Gd  Gd1  1  0.000  0.500  0.000  1.0
  Gd  Gd2  1  0.500  0.500  0.500  1.0
  Gd  Gd3  1  0.500  0.000  0.000  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.500  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.363  0.111  0.716  1.0
  O  O9  1  0.895  0.111  0.247  1.0
  O  O10  1  0.871  0.621  0.250  1.0
  O  O11  1  0.895  0.648  0.784  1.0
  O  O12  1  0.363  0.648  0.253  1.0
  O  O13  1  0.331  0.081  0.250  1.0
  O  O14  1  0.637  0.889  0.284  1.0
  O  O15  1  0.105  0.889  0.753  1.0
  O  O16  1  0.129  0.379  0.750  1.0
  O  O17  1  0.105  0.352  0.216  1.0
  O  O18  1  0.637  0.352  0.747  1.0
  O  O19  1  0.669  0.919  0.750  1.0
  O  O20  1  0.633  0.383  0.250  1.0
  O  O21  1  0.367  0.617  0.750  1.0
[/CIF]
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