The compound described by Li3Nb4O12 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the third Nb site, Nb(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the fourth Nb site, Nb(4) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Nb(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Nb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.852
_cell_length_b   9.852
_cell_length_c   9.852
_cell_angle_alpha   31.102
_cell_angle_beta   31.102
_cell_angle_gamma   31.102
_symmetry_Int_Tables_number   1
_cell_volume   226.410
_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
  Li  Li0  1  0.141  0.141  0.141  1.0
  Li  Li1  1  0.891  0.891  0.891  1.0
  Li  Li2  1  0.361  0.361  0.361  1.0
  Nb  Nb3  1  0.008  0.008  0.008  1.0
  Nb  Nb4  1  0.503  0.503  0.503  1.0
  Nb  Nb5  1  0.755  0.755  0.755  1.0
  Nb  Nb6  1  0.252  0.252  0.252  1.0
  O  O7  1  0.877  0.247  0.490  1.0
  O  O8  1  0.000  0.375  0.748  1.0
  O  O9  1  0.748  0.000  0.375  1.0
  O  O10  1  0.375  0.748  0.000  1.0
  O  O11  1  0.744  0.504  0.124  1.0
  O  O12  1  0.504  0.124  0.744  1.0
  O  O13  1  0.490  0.877  0.247  1.0
  O  O14  1  0.247  0.490  0.877  1.0
  O  O15  1  0.628  0.196  0.046  1.0
  O  O16  1  0.196  0.046  0.628  1.0
  O  O17  1  0.046  0.628  0.196  1.0
  O  O18  1  0.124  0.744  0.504  1.0
[/CIF]
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The compound described by Li3Nb4O12 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the third Nb site, Nb(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the fourth Nb site, Nb(4) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Nb(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Nb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.852
_cell_length_b   9.852
_cell_length_c   9.852
_cell_angle_alpha   31.102
_cell_angle_beta   31.102
_cell_angle_gamma   31.102
_symmetry_Int_Tables_number   1
_cell_volume   226.410
_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
  Li  Li0  1  0.141  0.141  0.141  1.0
  Li  Li1  1  0.891  0.891  0.891  1.0
  Li  Li2  1  0.361  0.361  0.361  1.0
  Nb  Nb3  1  0.008  0.008  0.008  1.0
  Nb  Nb4  1  0.503  0.503  0.503  1.0
  Nb  Nb5  1  0.755  0.755  0.755  1.0
  Nb  Nb6  1  0.252  0.252  0.252  1.0
  O  O7  1  0.877  0.247  0.490  1.0
  O  O8  1  0.000  0.375  0.748  1.0
  O  O9  1  0.748  0.000  0.375  1.0
  O  O10  1  0.375  0.748  0.000  1.0
  O  O11  1  0.744  0.504  0.124  1.0
  O  O12  1  0.504  0.124  0.744  1.0
  O  O13  1  0.490  0.877  0.247  1.0
  O  O14  1  0.247  0.490  0.877  1.0
  O  O15  1  0.628  0.196  0.046  1.0
  O  O16  1  0.196  0.046  0.628  1.0
  O  O17  1  0.046  0.628  0.196  1.0
  O  O18  1  0.124  0.744  0.504  1.0
[/CIF]
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