The structure described by NaLiNb4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NaLiNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.503
_cell_length_b   5.503
_cell_length_c   7.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.911
_symmetry_Int_Tables_number   1
_cell_volume   238.524
_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  0.980  0.020  0.000  1.0
  Li  Li1  1  0.517  0.483  0.500  1.0
  Nb  Nb2  1  0.487  0.999  0.253  1.0
  Nb  Nb3  1  0.487  0.999  0.747  1.0
  Nb  Nb4  1  0.001  0.513  0.747  1.0
  Nb  Nb5  1  0.001  0.513  0.253  1.0
  O  O6  1  0.205  0.202  0.239  1.0
  O  O7  1  0.798  0.795  0.239  1.0
  O  O8  1  0.798  0.795  0.761  1.0
  O  O9  1  0.205  0.202  0.761  1.0
  O  O10  1  0.313  0.687  0.312  1.0
  O  O11  1  0.721  0.279  0.215  1.0
  O  O12  1  0.721  0.279  0.785  1.0
  O  O13  1  0.313  0.687  0.688  1.0
  O  O14  1  0.459  0.955  0.000  1.0
  O  O15  1  0.519  0.082  0.500  1.0
  O  O16  1  0.045  0.541  0.000  1.0
  O  O17  1  0.918  0.481  0.500  1.0
[/CIF]
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The structure described by NaLiNb4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NaLiNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.503
_cell_length_b   5.503
_cell_length_c   7.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.911
_symmetry_Int_Tables_number   1
_cell_volume   238.524
_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  0.980  0.020  0.000  1.0
  Li  Li1  1  0.517  0.483  0.500  1.0
  Nb  Nb2  1  0.487  0.999  0.253  1.0
  Nb  Nb3  1  0.487  0.999  0.747  1.0
  Nb  Nb4  1  0.001  0.513  0.747  1.0
  Nb  Nb5  1  0.001  0.513  0.253  1.0
  O  O6  1  0.205  0.202  0.239  1.0
  O  O7  1  0.798  0.795  0.239  1.0
  O  O8  1  0.798  0.795  0.761  1.0
  O  O9  1  0.205  0.202  0.761  1.0
  O  O10  1  0.313  0.687  0.312  1.0
  O  O11  1  0.721  0.279  0.215  1.0
  O  O12  1  0.721  0.279  0.785  1.0
  O  O13  1  0.313  0.687  0.688  1.0
  O  O14  1  0.459  0.955  0.000  1.0
  O  O15  1  0.519  0.082  0.500  1.0
  O  O16  1  0.045  0.541  0.000  1.0
  O  O17  1  0.918  0.481  0.500  1.0
[/CIF]
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