The material described by NaNdNb4O12 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Nd(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Nd(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_NaNdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   8.952
_cell_length_c   8.952
_cell_angle_alpha   143.408
_cell_angle_beta   143.408
_cell_angle_gamma   52.714
_symmetry_Int_Tables_number   1
_cell_volume   253.410
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.629  0.129  0.500  1.0
  Nb  Nb3  1  0.129  0.629  0.500  1.0
  Nb  Nb4  1  0.871  0.371  0.500  1.0
  Nb  Nb5  1  0.371  0.871  0.500  1.0
  O  O6  1  0.856  0.856  0.484  1.0
  O  O7  1  0.372  0.372  0.516  1.0
  O  O8  1  0.144  0.144  0.516  1.0
  O  O9  1  0.628  0.628  0.484  1.0
  O  O10  1  0.372  0.856  0.000  1.0
  O  O11  1  0.856  0.372  0.000  1.0
  O  O12  1  0.628  0.144  0.000  1.0
  O  O13  1  0.144  0.628  0.000  1.0
  O  O14  1  0.750  0.250  0.500  1.0
  O  O15  1  0.250  0.750  0.500  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by NaNdNb4O12 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Nd(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Nd(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_NaNdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   8.952
_cell_length_c   8.952
_cell_angle_alpha   143.408
_cell_angle_beta   143.408
_cell_angle_gamma   52.714
_symmetry_Int_Tables_number   1
_cell_volume   253.410
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.629  0.129  0.500  1.0
  Nb  Nb3  1  0.129  0.629  0.500  1.0
  Nb  Nb4  1  0.871  0.371  0.500  1.0
  Nb  Nb5  1  0.371  0.871  0.500  1.0
  O  O6  1  0.856  0.856  0.484  1.0
  O  O7  1  0.372  0.372  0.516  1.0
  O  O8  1  0.144  0.144  0.516  1.0
  O  O9  1  0.628  0.628  0.484  1.0
  O  O10  1  0.372  0.856  0.000  1.0
  O  O11  1  0.856  0.372  0.000  1.0
  O  O12  1  0.628  0.144  0.000  1.0
  O  O13  1  0.144  0.628  0.000  1.0
  O  O14  1  0.750  0.250  0.500  1.0
  O  O15  1  0.250  0.750  0.500  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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