The crystal structure described by Li2Nb(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-48°. There are four 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 distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Nb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   7.733
_cell_length_c   8.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.863
_symmetry_Int_Tables_number   1
_cell_volume   324.433
_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  0.599  0.097  0.371  1.0
  Li  Li1  1  0.901  0.403  0.871  1.0
  Li  Li2  1  0.099  0.597  0.129  1.0
  Li  Li3  1  0.401  0.903  0.629  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.537  0.703  0.309  1.0
  P  P7  1  0.463  0.297  0.691  1.0
  P  P8  1  0.963  0.797  0.809  1.0
  P  P9  1  0.037  0.203  0.191  1.0
  O  O10  1  0.537  0.241  0.868  1.0
  O  O11  1  0.963  0.259  0.368  1.0
  O  O12  1  0.037  0.741  0.632  1.0
  O  O13  1  0.951  0.646  0.926  1.0
  O  O14  1  0.463  0.759  0.132  1.0
  O  O15  1  0.324  0.557  0.355  1.0
  O  O16  1  0.676  0.443  0.645  1.0
  O  O17  1  0.196  0.387  0.686  1.0
  O  O18  1  0.549  0.854  0.426  1.0
  O  O19  1  0.049  0.354  0.074  1.0
  O  O20  1  0.451  0.146  0.574  1.0
  O  O21  1  0.304  0.113  0.186  1.0
  O  O22  1  0.696  0.887  0.814  1.0
  O  O23  1  0.824  0.057  0.145  1.0
  O  O24  1  0.804  0.613  0.314  1.0
  O  O25  1  0.176  0.943  0.855  1.0
[/CIF]
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The crystal structure described by Li2Nb(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-48°. There are four 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 distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Nb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   7.733
_cell_length_c   8.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.863
_symmetry_Int_Tables_number   1
_cell_volume   324.433
_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  0.599  0.097  0.371  1.0
  Li  Li1  1  0.901  0.403  0.871  1.0
  Li  Li2  1  0.099  0.597  0.129  1.0
  Li  Li3  1  0.401  0.903  0.629  1.0
  Nb  Nb4  1  0.500  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.537  0.703  0.309  1.0
  P  P7  1  0.463  0.297  0.691  1.0
  P  P8  1  0.963  0.797  0.809  1.0
  P  P9  1  0.037  0.203  0.191  1.0
  O  O10  1  0.537  0.241  0.868  1.0
  O  O11  1  0.963  0.259  0.368  1.0
  O  O12  1  0.037  0.741  0.632  1.0
  O  O13  1  0.951  0.646  0.926  1.0
  O  O14  1  0.463  0.759  0.132  1.0
  O  O15  1  0.324  0.557  0.355  1.0
  O  O16  1  0.676  0.443  0.645  1.0
  O  O17  1  0.196  0.387  0.686  1.0
  O  O18  1  0.549  0.854  0.426  1.0
  O  O19  1  0.049  0.354  0.074  1.0
  O  O20  1  0.451  0.146  0.574  1.0
  O  O21  1  0.304  0.113  0.186  1.0
  O  O22  1  0.696  0.887  0.814  1.0
  O  O23  1  0.824  0.057  0.145  1.0
  O  O24  1  0.804  0.613  0.314  1.0
  O  O25  1  0.176  0.943  0.855  1.0
[/CIF]
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