The crystal structure described by LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiNb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   10.358
_cell_angle_alpha   66.463
_cell_angle_beta   66.463
_cell_angle_gamma   69.838
_symmetry_Int_Tables_number   1
_cell_volume   473.778
_cell_formula_units_Z   2
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  0.025  0.975  0.250  1.0
  Li  Li1  1  0.975  0.025  0.750  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Nb  Nb3  1  0.500  0.000  0.000  1.0
  P  P4  1  0.696  0.683  0.806  1.0
  P  P5  1  0.257  0.727  0.974  1.0
  P  P6  1  0.273  0.743  0.526  1.0
  P  P7  1  0.683  0.696  0.306  1.0
  P  P8  1  0.317  0.304  0.694  1.0
  P  P9  1  0.727  0.257  0.474  1.0
  P  P10  1  0.743  0.273  0.026  1.0
  P  P11  1  0.304  0.317  0.194  1.0
  O  O12  1  0.800  0.648  0.658  1.0
  O  O13  1  0.300  0.808  0.071  1.0
  O  O14  1  0.466  0.683  0.845  1.0
  O  O15  1  0.094  0.839  0.909  1.0
  O  O16  1  0.869  0.714  0.321  1.0
  O  O17  1  0.225  0.503  0.068  1.0
  O  O18  1  0.808  0.300  0.571  1.0
  O  O19  1  0.161  0.906  0.591  1.0
  O  O20  1  0.497  0.775  0.432  1.0
  O  O21  1  0.648  0.800  0.158  1.0
  O  O22  1  0.317  0.534  0.655  1.0
  O  O23  1  0.286  0.131  0.179  1.0
  O  O24  1  0.714  0.869  0.821  1.0
  O  O25  1  0.683  0.466  0.345  1.0
  O  O26  1  0.352  0.200  0.842  1.0
  O  O27  1  0.503  0.225  0.568  1.0
  O  O28  1  0.839  0.094  0.409  1.0
  O  O29  1  0.192  0.700  0.429  1.0
  O  O30  1  0.775  0.497  0.932  1.0
  O  O31  1  0.131  0.286  0.679  1.0
  O  O32  1  0.906  0.161  0.091  1.0
  O  O33  1  0.534  0.317  0.155  1.0
  O  O34  1  0.700  0.192  0.929  1.0
  O  O35  1  0.200  0.352  0.342  1.0
[/CIF]
.
The crystal structure described by LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Nb(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiNb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.469
_cell_length_b   7.469
_cell_length_c   10.358
_cell_angle_alpha   66.463
_cell_angle_beta   66.463
_cell_angle_gamma   69.838
_symmetry_Int_Tables_number   1
_cell_volume   473.778
_cell_formula_units_Z   2
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  0.025  0.975  0.250  1.0
  Li  Li1  1  0.975  0.025  0.750  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Nb  Nb3  1  0.500  0.000  0.000  1.0
  P  P4  1  0.696  0.683  0.806  1.0
  P  P5  1  0.257  0.727  0.974  1.0
  P  P6  1  0.273  0.743  0.526  1.0
  P  P7  1  0.683  0.696  0.306  1.0
  P  P8  1  0.317  0.304  0.694  1.0
  P  P9  1  0.727  0.257  0.474  1.0
  P  P10  1  0.743  0.273  0.026  1.0
  P  P11  1  0.304  0.317  0.194  1.0
  O  O12  1  0.800  0.648  0.658  1.0
  O  O13  1  0.300  0.808  0.071  1.0
  O  O14  1  0.466  0.683  0.845  1.0
  O  O15  1  0.094  0.839  0.909  1.0
  O  O16  1  0.869  0.714  0.321  1.0
  O  O17  1  0.225  0.503  0.068  1.0
  O  O18  1  0.808  0.300  0.571  1.0
  O  O19  1  0.161  0.906  0.591  1.0
  O  O20  1  0.497  0.775  0.432  1.0
  O  O21  1  0.648  0.800  0.158  1.0
  O  O22  1  0.317  0.534  0.655  1.0
  O  O23  1  0.286  0.131  0.179  1.0
  O  O24  1  0.714  0.869  0.821  1.0
  O  O25  1  0.683  0.466  0.345  1.0
  O  O26  1  0.352  0.200  0.842  1.0
  O  O27  1  0.503  0.225  0.568  1.0
  O  O28  1  0.839  0.094  0.409  1.0
  O  O29  1  0.192  0.700  0.429  1.0
  O  O30  1  0.775  0.497  0.932  1.0
  O  O31  1  0.131  0.286  0.679  1.0
  O  O32  1  0.906  0.161  0.091  1.0
  O  O33  1  0.534  0.317  0.155  1.0
  O  O34  1  0.700  0.192  0.929  1.0
  O  O35  1  0.200  0.352  0.342  1.0
[/CIF]
.