The material structure described by Nd2Ce3O9 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. Nd(1) 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 Ce sites. In the first Ce site, Ce(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 Ce site, Ce(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(2)Ce4 tetrahedra,  an edgeedge with one O(5)Ce4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with four equivalent O(3)Ce2Nd2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(3)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with eight equivalent O(2)Ce4 tetrahedra,  an edgeedge with one O(3)Ce2Nd2 tetrahedra, and edges with five equivalent O(5)Ce4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(2)Ce4 tetrahedra, corners with four equivalent O(3)Ce2Nd2 tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Nd2 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with eight equivalent O(3)Ce2Nd2 tetrahedra, and edges with two equivalent O(1)Ce2Nd2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(2)Ce4 tetrahedra, corners with four equivalent O(3)Ce2Nd2 tetrahedra, corners with eight equivalent O(5)Ce4 tetrahedra,  an edgeedge with one O(1)Ce2Nd2 tetrahedra, and edges with five equivalent O(2)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce3Nd2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.216
_cell_length_b   14.216
_cell_length_c   14.216
_cell_angle_alpha   164.230
_cell_angle_beta   164.230
_cell_angle_gamma   22.373
_symmetry_Int_Tables_number   1
_cell_volume   212.176
_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  0.652  0.152  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.848  0.348  0.500  1.0
  Nd  Nd3  1  0.443  0.943  0.500  1.0
  Nd  Nd4  1  0.057  0.557  0.500  1.0
  O  O5  1  0.108  0.108  0.000  1.0
  O  O6  1  0.698  0.698  0.000  1.0
  O  O7  1  0.302  0.302  0.000  1.0
  O  O8  1  0.892  0.892  0.000  1.0
  O  O9  1  0.402  0.402  0.000  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.598  0.598  0.000  1.0
  O  O12  1  0.204  0.204  0.000  1.0
  O  O13  1  0.796  0.796  0.000  1.0
[/CIF]
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The material structure described by Nd2Ce3O9 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. Nd(1) 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 Ce sites. In the first Ce site, Ce(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 Ce site, Ce(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(5)Ce4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(2)Ce4 tetrahedra,  an edgeedge with one O(5)Ce4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with four equivalent O(3)Ce2Nd2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(3)Ce2Nd2 tetrahedra, corners with two equivalent O(5)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with eight equivalent O(2)Ce4 tetrahedra,  an edgeedge with one O(3)Ce2Nd2 tetrahedra, and edges with five equivalent O(5)Ce4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Ce(1) atoms to form OCe2Nd2 tetrahedra that share corners with two equivalent O(2)Ce4 tetrahedra, corners with four equivalent O(3)Ce2Nd2 tetrahedra, corners with four equivalent O(5)Ce4 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Nd2 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Ce2Nd2 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with eight equivalent O(3)Ce2Nd2 tetrahedra, and edges with two equivalent O(1)Ce2Nd2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(1)Ce2Nd2 tetrahedra, corners with two equivalent O(2)Ce4 tetrahedra, corners with four equivalent O(3)Ce2Nd2 tetrahedra, corners with eight equivalent O(5)Ce4 tetrahedra,  an edgeedge with one O(1)Ce2Nd2 tetrahedra, and edges with five equivalent O(2)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce3Nd2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.216
_cell_length_b   14.216
_cell_length_c   14.216
_cell_angle_alpha   164.230
_cell_angle_beta   164.230
_cell_angle_gamma   22.373
_symmetry_Int_Tables_number   1
_cell_volume   212.176
_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  0.652  0.152  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.848  0.348  0.500  1.0
  Nd  Nd3  1  0.443  0.943  0.500  1.0
  Nd  Nd4  1  0.057  0.557  0.500  1.0
  O  O5  1  0.108  0.108  0.000  1.0
  O  O6  1  0.698  0.698  0.000  1.0
  O  O7  1  0.302  0.302  0.000  1.0
  O  O8  1  0.892  0.892  0.000  1.0
  O  O9  1  0.402  0.402  0.000  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.598  0.598  0.000  1.0
  O  O12  1  0.204  0.204  0.000  1.0
  O  O13  1  0.796  0.796  0.000  1.0
[/CIF]
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