The crystal structure described by NdCeAl2O6 crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Ce(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Al(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeNdAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.354
_cell_length_c   5.351
_cell_angle_alpha   60.252
_cell_angle_beta   60.252
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   109.278
_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  0.751  0.751  0.499  1.0
  Nd  Nd1  1  0.247  0.247  0.502  1.0
  Al  Al2  1  1.000  0.500  1.000  1.0
  Al  Al3  1  0.500  1.000  1.000  1.0
  O  O4  1  0.214  0.789  0.997  1.0
  O  O5  1  0.789  0.214  0.997  1.0
  O  O6  1  0.234  0.768  0.500  1.0
  O  O7  1  0.768  0.234  0.500  1.0
  O  O8  1  0.696  0.696  0.034  1.0
  O  O9  1  0.301  0.301  0.971  1.0
[/CIF]
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The crystal structure described by NdCeAl2O6 crystallizes in the monoclinic Cm space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Ce(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Al(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ce(1), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeNdAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.354
_cell_length_c   5.351
_cell_angle_alpha   60.252
_cell_angle_beta   60.252
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   109.278
_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  0.751  0.751  0.499  1.0
  Nd  Nd1  1  0.247  0.247  0.502  1.0
  Al  Al2  1  1.000  0.500  1.000  1.0
  Al  Al3  1  0.500  1.000  1.000  1.0
  O  O4  1  0.214  0.789  0.997  1.0
  O  O5  1  0.789  0.214  0.997  1.0
  O  O6  1  0.234  0.768  0.500  1.0
  O  O7  1  0.768  0.234  0.500  1.0
  O  O8  1  0.696  0.696  0.034  1.0
  O  O9  1  0.301  0.301  0.971  1.0
[/CIF]
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