The structure described by Na3Nb6O11 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with nine equivalent Nb(1)O5 square pyramids. Nb(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NbO5 square pyramids that share corners with six equivalent Nb(1)O5 square pyramids, corners with three equivalent Na(2)O4 tetrahedra, and edges with two equivalent Nb(1)O5 square pyramids. 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 Na(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Na(2) and three equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Nb6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   6.212
_cell_length_c   8.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   269.390
_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  0.500  1.0
  Na  Na1  1  0.333  0.667  0.571  1.0
  Na  Na2  1  0.667  0.333  0.429  1.0
  Nb  Nb3  1  0.158  0.842  0.147  1.0
  Nb  Nb4  1  0.158  0.315  0.147  1.0
  Nb  Nb5  1  0.315  0.158  0.853  1.0
  Nb  Nb6  1  0.685  0.842  0.147  1.0
  Nb  Nb7  1  0.842  0.685  0.853  1.0
  Nb  Nb8  1  0.842  0.158  0.853  1.0
  O  O9  1  0.151  0.849  0.709  1.0
  O  O10  1  0.000  0.500  0.000  1.0
  O  O11  1  0.333  0.667  0.281  1.0
  O  O12  1  0.151  0.302  0.709  1.0
  O  O13  1  0.302  0.151  0.291  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.698  0.849  0.709  1.0
  O  O16  1  0.667  0.333  0.719  1.0
  O  O17  1  0.849  0.698  0.291  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.849  0.151  0.291  1.0
[/CIF]
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The structure described by Na3Nb6O11 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Na site, Na(2) is bonded to one O(3) and three equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with nine equivalent Nb(1)O5 square pyramids. Nb(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NbO5 square pyramids that share corners with six equivalent Nb(1)O5 square pyramids, corners with three equivalent Na(2)O4 tetrahedra, and edges with two equivalent Nb(1)O5 square pyramids. 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 Na(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Na(2) and three equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Nb6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   6.212
_cell_length_c   8.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   269.390
_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  0.500  1.0
  Na  Na1  1  0.333  0.667  0.571  1.0
  Na  Na2  1  0.667  0.333  0.429  1.0
  Nb  Nb3  1  0.158  0.842  0.147  1.0
  Nb  Nb4  1  0.158  0.315  0.147  1.0
  Nb  Nb5  1  0.315  0.158  0.853  1.0
  Nb  Nb6  1  0.685  0.842  0.147  1.0
  Nb  Nb7  1  0.842  0.685  0.853  1.0
  Nb  Nb8  1  0.842  0.158  0.853  1.0
  O  O9  1  0.151  0.849  0.709  1.0
  O  O10  1  0.000  0.500  0.000  1.0
  O  O11  1  0.333  0.667  0.281  1.0
  O  O12  1  0.151  0.302  0.709  1.0
  O  O13  1  0.302  0.151  0.291  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.698  0.849  0.709  1.0
  O  O16  1  0.667  0.333  0.719  1.0
  O  O17  1  0.849  0.698  0.291  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.849  0.151  0.291  1.0
[/CIF]
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