The crystal structure described by NdNb4O12 crystallizes in the orthorhombic Amm2 space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(5), four equivalent O(3), and four equivalent O(4) atoms. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Nd(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.583
_cell_length_c   7.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.573
_symmetry_Int_Tables_number   1
_cell_volume   248.043
_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
  Nd  Nd0  1  0.258  0.742  0.000  1.0
  Nb  Nb1  1  0.250  0.247  0.741  1.0
  Nb  Nb2  1  0.753  0.750  0.741  1.0
  Nb  Nb3  1  0.753  0.750  0.259  1.0
  Nb  Nb4  1  0.250  0.247  0.259  1.0
  O  O5  1  0.210  0.213  0.500  1.0
  O  O6  1  0.787  0.790  0.500  1.0
  O  O7  1  0.013  0.987  0.803  1.0
  O  O8  1  0.013  0.987  0.197  1.0
  O  O9  1  0.282  0.297  0.000  1.0
  O  O10  1  0.703  0.718  0.000  1.0
  O  O11  1  0.489  0.990  0.772  1.0
  O  O12  1  0.010  0.511  0.228  1.0
  O  O13  1  0.489  0.990  0.228  1.0
  O  O14  1  0.010  0.511  0.772  1.0
  O  O15  1  0.493  0.507  0.728  1.0
  O  O16  1  0.493  0.507  0.272  1.0
[/CIF]
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The crystal structure described by NdNb4O12 crystallizes in the orthorhombic Amm2 space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(5), four equivalent O(3), and four equivalent O(4) atoms. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Nd(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.583
_cell_length_c   7.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.573
_symmetry_Int_Tables_number   1
_cell_volume   248.043
_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
  Nd  Nd0  1  0.258  0.742  0.000  1.0
  Nb  Nb1  1  0.250  0.247  0.741  1.0
  Nb  Nb2  1  0.753  0.750  0.741  1.0
  Nb  Nb3  1  0.753  0.750  0.259  1.0
  Nb  Nb4  1  0.250  0.247  0.259  1.0
  O  O5  1  0.210  0.213  0.500  1.0
  O  O6  1  0.787  0.790  0.500  1.0
  O  O7  1  0.013  0.987  0.803  1.0
  O  O8  1  0.013  0.987  0.197  1.0
  O  O9  1  0.282  0.297  0.000  1.0
  O  O10  1  0.703  0.718  0.000  1.0
  O  O11  1  0.489  0.990  0.772  1.0
  O  O12  1  0.010  0.511  0.228  1.0
  O  O13  1  0.489  0.990  0.228  1.0
  O  O14  1  0.010  0.511  0.772  1.0
  O  O15  1  0.493  0.507  0.728  1.0
  O  O16  1  0.493  0.507  0.272  1.0
[/CIF]
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