The material structure described by Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) 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 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(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Zr(1) atom to form distorted ONd3Zr tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with two equivalent O(3)NdZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with six equivalent O(1)Nd3Zr tetrahedra,  an edgeedge with one O(1)Nd3Zr tetrahedra,  an edgeedge with one O(3)NdZr3 tetrahedra, and edges with two equivalent O(5)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra,  an edgeedge with one O(4)Nd2Zr2 tetrahedra,  an edgeedge with one O(5)Nd2Zr2 tetrahedra, and edges with four equivalent O(3)NdZr3 tetrahedra. In the third O site, O(3) is bonded to one Nd(2), one Zr(1), and two equivalent Zr(2) atoms to form ONdZr3 tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with two equivalent O(1)Nd3Zr tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with six equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(1)Nd3Zr tetrahedra,  an edgeedge with one O(3)NdZr3 tetrahedra, edges with two equivalent O(4)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Nd(2) and two equivalent Zr(2) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(4)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(3)NdZr3 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Nd3Zr tetrahedra. is represented by the CIF file [CIF]
data_Nd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.674
_cell_length_b   7.676
_cell_length_c   10.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.199
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.750  0.222  1.0
  Nd  Nd2  1  0.500  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.250  0.778  1.0
  Zr  Zr4  1  0.000  0.250  0.239  1.0
  Zr  Zr5  1  0.000  0.750  0.761  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.461  0.633  1.0
  O  O9  1  0.500  0.750  0.867  1.0
  O  O10  1  0.000  0.525  0.886  1.0
  O  O11  1  0.000  0.475  0.114  1.0
  O  O12  1  0.000  0.025  0.114  1.0
  O  O13  1  0.500  0.750  0.101  1.0
  O  O14  1  0.500  0.250  0.370  1.0
  O  O15  1  0.000  0.539  0.367  1.0
  O  O16  1  0.000  0.961  0.367  1.0
  O  O17  1  0.000  0.039  0.633  1.0
  O  O18  1  0.500  0.750  0.630  1.0
  O  O19  1  0.500  0.250  0.899  1.0
  O  O20  1  0.000  0.975  0.886  1.0
  O  O21  1  0.500  0.250  0.133  1.0
[/CIF]
.
The material structure described by Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) 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 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(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Zr(1) atom to form distorted ONd3Zr tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with two equivalent O(3)NdZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with six equivalent O(1)Nd3Zr tetrahedra,  an edgeedge with one O(1)Nd3Zr tetrahedra,  an edgeedge with one O(3)NdZr3 tetrahedra, and edges with two equivalent O(5)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra,  an edgeedge with one O(4)Nd2Zr2 tetrahedra,  an edgeedge with one O(5)Nd2Zr2 tetrahedra, and edges with four equivalent O(3)NdZr3 tetrahedra. In the third O site, O(3) is bonded to one Nd(2), one Zr(1), and two equivalent Zr(2) atoms to form ONdZr3 tetrahedra that share corners with two equivalent O(4)Nd2Zr2 tetrahedra, corners with two equivalent O(5)Nd2Zr2 tetrahedra, corners with two equivalent O(1)Nd3Zr tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with six equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(1)Nd3Zr tetrahedra,  an edgeedge with one O(3)NdZr3 tetrahedra, edges with two equivalent O(4)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Nd(2) and two equivalent Zr(2) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(4)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(3)NdZr3 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd3Zr tetrahedra, corners with four equivalent O(3)NdZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Nd3Zr tetrahedra. is represented by the CIF file [CIF]
data_Nd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.674
_cell_length_b   7.676
_cell_length_c   10.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.199
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.750  0.222  1.0
  Nd  Nd2  1  0.500  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.250  0.778  1.0
  Zr  Zr4  1  0.000  0.250  0.239  1.0
  Zr  Zr5  1  0.000  0.750  0.761  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.461  0.633  1.0
  O  O9  1  0.500  0.750  0.867  1.0
  O  O10  1  0.000  0.525  0.886  1.0
  O  O11  1  0.000  0.475  0.114  1.0
  O  O12  1  0.000  0.025  0.114  1.0
  O  O13  1  0.500  0.750  0.101  1.0
  O  O14  1  0.500  0.250  0.370  1.0
  O  O15  1  0.000  0.539  0.367  1.0
  O  O16  1  0.000  0.961  0.367  1.0
  O  O17  1  0.000  0.039  0.633  1.0
  O  O18  1  0.500  0.750  0.630  1.0
  O  O19  1  0.500  0.250  0.899  1.0
  O  O20  1  0.000  0.975  0.886  1.0
  O  O21  1  0.500  0.250  0.133  1.0
[/CIF]
.