The compound described by Li2Nb(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Nb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.941
_cell_length_b   4.941
_cell_length_c   7.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   163.244
_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  0.333  0.667  0.667  1.0
  Li  Li1  1  0.667  0.333  0.333  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.333  0.667  0.233  1.0
  P  P4  1  0.667  0.333  0.767  1.0
  O  O5  1  0.038  0.676  0.161  1.0
  O  O6  1  0.333  0.667  0.427  1.0
  O  O7  1  0.324  0.362  0.161  1.0
  O  O8  1  0.638  0.962  0.161  1.0
  O  O9  1  0.362  0.038  0.839  1.0
  O  O10  1  0.676  0.638  0.839  1.0
  O  O11  1  0.667  0.333  0.573  1.0
  O  O12  1  0.962  0.324  0.839  1.0
[/CIF]
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The compound described by Li2Nb(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Nb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.941
_cell_length_b   4.941
_cell_length_c   7.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   163.244
_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  0.333  0.667  0.667  1.0
  Li  Li1  1  0.667  0.333  0.333  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.333  0.667  0.233  1.0
  P  P4  1  0.667  0.333  0.767  1.0
  O  O5  1  0.038  0.676  0.161  1.0
  O  O6  1  0.333  0.667  0.427  1.0
  O  O7  1  0.324  0.362  0.161  1.0
  O  O8  1  0.638  0.962  0.161  1.0
  O  O9  1  0.362  0.038  0.839  1.0
  O  O10  1  0.676  0.638  0.839  1.0
  O  O11  1  0.667  0.333  0.573  1.0
  O  O12  1  0.962  0.324  0.839  1.0
[/CIF]
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