The crystal structure described by Nd4CeZr3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ce(1) is bonded to six equivalent O(3) atoms to form distorted CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(3)CeNd2Zr tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, edges with three equivalent O(3)CeNd2Zr tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)CeNd2Zr tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(2), one Ce(1), and one Zr(1) atom to form OCeNd2Zr tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(3)CeNd2Zr tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_CeNd4Zr3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.671
_cell_length_b   7.671
_cell_length_c   7.671
_cell_angle_alpha   60.459
_cell_angle_beta   60.459
_cell_angle_gamma   60.459
_symmetry_Int_Tables_number   1
_cell_volume   322.516
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.500  0.000  0.500  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.624  0.624  0.624  1.0
  O  O9  1  0.376  0.376  0.376  1.0
  O  O10  1  0.913  0.330  0.330  1.0
  O  O11  1  0.353  0.903  0.903  1.0
  O  O12  1  0.330  0.330  0.913  1.0
  O  O13  1  0.903  0.903  0.353  1.0
  O  O14  1  0.903  0.353  0.903  1.0
  O  O15  1  0.330  0.913  0.330  1.0
  O  O16  1  0.087  0.670  0.670  1.0
  O  O17  1  0.647  0.097  0.097  1.0
  O  O18  1  0.670  0.670  0.087  1.0
  O  O19  1  0.097  0.097  0.647  1.0
  O  O20  1  0.097  0.647  0.097  1.0
  O  O21  1  0.670  0.087  0.670  1.0
[/CIF]
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The crystal structure described by Nd4CeZr3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ce(1) is bonded to six equivalent O(3) atoms to form distorted CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(3)CeNd2Zr tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, edges with three equivalent O(3)CeNd2Zr tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)CeNd2Zr tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(2), one Ce(1), and one Zr(1) atom to form OCeNd2Zr tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(3)CeNd2Zr tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_CeNd4Zr3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.671
_cell_length_b   7.671
_cell_length_c   7.671
_cell_angle_alpha   60.459
_cell_angle_beta   60.459
_cell_angle_gamma   60.459
_symmetry_Int_Tables_number   1
_cell_volume   322.516
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.500  0.000  0.500  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.624  0.624  0.624  1.0
  O  O9  1  0.376  0.376  0.376  1.0
  O  O10  1  0.913  0.330  0.330  1.0
  O  O11  1  0.353  0.903  0.903  1.0
  O  O12  1  0.330  0.330  0.913  1.0
  O  O13  1  0.903  0.903  0.353  1.0
  O  O14  1  0.903  0.353  0.903  1.0
  O  O15  1  0.330  0.913  0.330  1.0
  O  O16  1  0.087  0.670  0.670  1.0
  O  O17  1  0.647  0.097  0.097  1.0
  O  O18  1  0.670  0.670  0.087  1.0
  O  O19  1  0.097  0.097  0.647  1.0
  O  O20  1  0.097  0.647  0.097  1.0
  O  O21  1  0.670  0.087  0.670  1.0
[/CIF]
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