The structure described by LiNb2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiNb2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.672
_cell_length_b   8.678
_cell_length_c   9.129
_cell_angle_alpha   90.822
_cell_angle_beta   118.071
_cell_angle_gamma   119.137
_symmetry_Int_Tables_number   1
_cell_volume   502.386
_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  0.767  0.236  0.586  1.0
  Li  Li1  1  0.233  0.764  0.414  1.0
  Nb  Nb2  1  0.788  0.133  0.931  1.0
  Nb  Nb3  1  0.210  0.356  0.563  1.0
  Nb  Nb4  1  0.212  0.867  0.069  1.0
  Nb  Nb5  1  0.790  0.643  0.437  1.0
  P  P6  1  0.723  0.467  0.751  1.0
  P  P7  1  0.288  0.752  0.745  1.0
  P  P8  1  0.712  0.248  0.255  1.0
  P  P9  1  0.992  0.960  0.249  1.0
  P  P10  1  0.277  0.533  0.249  1.0
  P  P11  1  0.008  0.040  0.751  1.0
  O  O12  1  0.236  0.524  0.400  1.0
  O  O13  1  0.313  0.720  0.223  1.0
  O  O14  1  0.687  0.280  0.777  1.0
  O  O15  1  0.503  0.104  0.239  1.0
  O  O16  1  0.472  0.530  0.302  1.0
  O  O17  1  0.866  0.969  0.065  1.0
  O  O18  1  0.528  0.470  0.698  1.0
  O  O19  1  0.258  0.560  0.727  1.0
  O  O20  1  0.131  0.893  0.253  1.0
  O  O21  1  0.142  0.159  0.382  1.0
  O  O22  1  0.290  0.809  0.905  1.0
  O  O23  1  0.158  0.175  0.701  1.0
  O  O24  1  0.917  0.632  0.918  1.0
  O  O25  1  0.134  0.031  0.935  1.0
  O  O26  1  0.764  0.476  0.600  1.0
  O  O27  1  0.869  0.107  0.747  1.0
  O  O28  1  0.083  0.368  0.082  1.0
  O  O29  1  0.114  0.743  0.571  1.0
  O  O30  1  0.710  0.191  0.095  1.0
  O  O31  1  0.742  0.440  0.273  1.0
  O  O32  1  0.886  0.257  0.429  1.0
  O  O33  1  0.497  0.896  0.761  1.0
  O  O34  1  0.842  0.825  0.299  1.0
  O  O35  1  0.858  0.841  0.618  1.0
[/CIF]
.
The structure described by LiNb2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiNb2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.672
_cell_length_b   8.678
_cell_length_c   9.129
_cell_angle_alpha   90.822
_cell_angle_beta   118.071
_cell_angle_gamma   119.137
_symmetry_Int_Tables_number   1
_cell_volume   502.386
_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  0.767  0.236  0.586  1.0
  Li  Li1  1  0.233  0.764  0.414  1.0
  Nb  Nb2  1  0.788  0.133  0.931  1.0
  Nb  Nb3  1  0.210  0.356  0.563  1.0
  Nb  Nb4  1  0.212  0.867  0.069  1.0
  Nb  Nb5  1  0.790  0.643  0.437  1.0
  P  P6  1  0.723  0.467  0.751  1.0
  P  P7  1  0.288  0.752  0.745  1.0
  P  P8  1  0.712  0.248  0.255  1.0
  P  P9  1  0.992  0.960  0.249  1.0
  P  P10  1  0.277  0.533  0.249  1.0
  P  P11  1  0.008  0.040  0.751  1.0
  O  O12  1  0.236  0.524  0.400  1.0
  O  O13  1  0.313  0.720  0.223  1.0
  O  O14  1  0.687  0.280  0.777  1.0
  O  O15  1  0.503  0.104  0.239  1.0
  O  O16  1  0.472  0.530  0.302  1.0
  O  O17  1  0.866  0.969  0.065  1.0
  O  O18  1  0.528  0.470  0.698  1.0
  O  O19  1  0.258  0.560  0.727  1.0
  O  O20  1  0.131  0.893  0.253  1.0
  O  O21  1  0.142  0.159  0.382  1.0
  O  O22  1  0.290  0.809  0.905  1.0
  O  O23  1  0.158  0.175  0.701  1.0
  O  O24  1  0.917  0.632  0.918  1.0
  O  O25  1  0.134  0.031  0.935  1.0
  O  O26  1  0.764  0.476  0.600  1.0
  O  O27  1  0.869  0.107  0.747  1.0
  O  O28  1  0.083  0.368  0.082  1.0
  O  O29  1  0.114  0.743  0.571  1.0
  O  O30  1  0.710  0.191  0.095  1.0
  O  O31  1  0.742  0.440  0.273  1.0
  O  O32  1  0.886  0.257  0.429  1.0
  O  O33  1  0.497  0.896  0.761  1.0
  O  O34  1  0.842  0.825  0.299  1.0
  O  O35  1  0.858  0.841  0.618  1.0
[/CIF]
.