The material described by LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.719
_cell_length_b   8.719
_cell_length_c   9.491
_cell_angle_alpha   59.347
_cell_angle_beta   59.347
_cell_angle_gamma   48.460
_symmetry_Int_Tables_number   1
_cell_volume   447.735
_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  0.697  0.303  0.750  1.0
  Li  Li1  1  0.303  0.697  0.250  1.0
  Nb  Nb2  1  0.171  0.829  0.750  1.0
  Nb  Nb3  1  0.829  0.171  0.250  1.0
  P  P4  1  0.006  0.703  0.188  1.0
  P  P5  1  0.421  0.311  0.119  1.0
  P  P6  1  0.689  0.579  0.381  1.0
  P  P7  1  0.297  0.994  0.312  1.0
  P  P8  1  0.703  0.006  0.688  1.0
  P  P9  1  0.311  0.421  0.619  1.0
  P  P10  1  0.579  0.689  0.881  1.0
  P  P11  1  0.994  0.297  0.812  1.0
  O  O12  1  0.603  0.178  0.197  1.0
  O  O13  1  0.221  0.478  0.231  1.0
  O  O14  1  0.991  0.751  0.019  1.0
  O  O15  1  0.828  0.665  0.341  1.0
  O  O16  1  0.988  0.148  0.779  1.0
  O  O17  1  0.335  0.172  0.159  1.0
  O  O18  1  0.249  0.009  0.481  1.0
  O  O19  1  0.584  0.549  0.567  1.0
  O  O20  1  0.451  0.416  0.933  1.0
  O  O21  1  0.522  0.779  0.269  1.0
  O  O22  1  0.822  0.397  0.303  1.0
  O  O23  1  0.852  0.012  0.721  1.0
  O  O24  1  0.148  0.988  0.279  1.0
  O  O25  1  0.178  0.603  0.697  1.0
  O  O26  1  0.478  0.221  0.731  1.0
  O  O27  1  0.549  0.584  0.067  1.0
  O  O28  1  0.416  0.451  0.433  1.0
  O  O29  1  0.751  0.991  0.519  1.0
  O  O30  1  0.665  0.828  0.841  1.0
  O  O31  1  0.012  0.852  0.221  1.0
  O  O32  1  0.172  0.335  0.659  1.0
  O  O33  1  0.009  0.249  0.981  1.0
  O  O34  1  0.779  0.522  0.769  1.0
  O  O35  1  0.397  0.822  0.803  1.0
[/CIF]
.
The material described by LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.719
_cell_length_b   8.719
_cell_length_c   9.491
_cell_angle_alpha   59.347
_cell_angle_beta   59.347
_cell_angle_gamma   48.460
_symmetry_Int_Tables_number   1
_cell_volume   447.735
_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  0.697  0.303  0.750  1.0
  Li  Li1  1  0.303  0.697  0.250  1.0
  Nb  Nb2  1  0.171  0.829  0.750  1.0
  Nb  Nb3  1  0.829  0.171  0.250  1.0
  P  P4  1  0.006  0.703  0.188  1.0
  P  P5  1  0.421  0.311  0.119  1.0
  P  P6  1  0.689  0.579  0.381  1.0
  P  P7  1  0.297  0.994  0.312  1.0
  P  P8  1  0.703  0.006  0.688  1.0
  P  P9  1  0.311  0.421  0.619  1.0
  P  P10  1  0.579  0.689  0.881  1.0
  P  P11  1  0.994  0.297  0.812  1.0
  O  O12  1  0.603  0.178  0.197  1.0
  O  O13  1  0.221  0.478  0.231  1.0
  O  O14  1  0.991  0.751  0.019  1.0
  O  O15  1  0.828  0.665  0.341  1.0
  O  O16  1  0.988  0.148  0.779  1.0
  O  O17  1  0.335  0.172  0.159  1.0
  O  O18  1  0.249  0.009  0.481  1.0
  O  O19  1  0.584  0.549  0.567  1.0
  O  O20  1  0.451  0.416  0.933  1.0
  O  O21  1  0.522  0.779  0.269  1.0
  O  O22  1  0.822  0.397  0.303  1.0
  O  O23  1  0.852  0.012  0.721  1.0
  O  O24  1  0.148  0.988  0.279  1.0
  O  O25  1  0.178  0.603  0.697  1.0
  O  O26  1  0.478  0.221  0.731  1.0
  O  O27  1  0.549  0.584  0.067  1.0
  O  O28  1  0.416  0.451  0.433  1.0
  O  O29  1  0.751  0.991  0.519  1.0
  O  O30  1  0.665  0.828  0.841  1.0
  O  O31  1  0.012  0.852  0.221  1.0
  O  O32  1  0.172  0.335  0.659  1.0
  O  O33  1  0.009  0.249  0.981  1.0
  O  O34  1  0.779  0.522  0.769  1.0
  O  O35  1  0.397  0.822  0.803  1.0
[/CIF]
.