The crystal structure described by Li3Ni2P5O16 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-69°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(5) and two equivalent O(7) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. There are three 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 corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-59°. In the third P site, P(3) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ni(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 Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Ni(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 Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. is represented by the CIF file [CIF]
data_Li3Ni2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.867
_cell_length_b   5.007
_cell_length_c   18.140
_cell_angle_alpha   87.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.250
_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  0.327  0.739  0.034  1.0
  Li  Li1  1  0.984  0.500  0.250  1.0
  Li  Li2  1  0.327  0.261  0.466  1.0
  Li  Li3  1  0.673  0.739  0.534  1.0
  Li  Li4  1  0.016  0.500  0.750  1.0
  Li  Li5  1  0.673  0.261  0.966  1.0
  Ni  Ni6  1  0.823  0.734  0.090  1.0
  Ni  Ni7  1  0.823  0.266  0.410  1.0
  Ni  Ni8  1  0.177  0.734  0.590  1.0
  Ni  Ni9  1  0.177  0.266  0.910  1.0
  P  P10  1  0.876  0.774  0.915  1.0
  P  P11  1  0.468  0.738  0.876  1.0
  P  P12  1  0.243  0.000  0.750  1.0
  P  P13  1  0.468  0.262  0.624  1.0
  P  P14  1  0.124  0.226  0.085  1.0
  P  P15  1  0.532  0.262  0.124  1.0
  P  P16  1  0.757  0.000  0.250  1.0
  P  P17  1  0.532  0.738  0.376  1.0
  P  P18  1  0.124  0.774  0.415  1.0
  P  P19  1  0.876  0.226  0.585  1.0
  O  O20  1  0.793  0.621  0.983  1.0
  O  O21  1  0.379  0.920  0.931  1.0
  O  O22  1  0.922  0.066  0.929  1.0
  O  O23  1  0.449  0.440  0.892  1.0
  O  O24  1  0.207  0.379  0.017  1.0
  O  O25  1  0.621  0.080  0.069  1.0
  O  O26  1  0.078  0.934  0.071  1.0
  O  O27  1  0.551  0.560  0.108  1.0
  O  O28  1  0.974  0.385  0.128  1.0
  O  O29  1  0.310  0.198  0.143  1.0
  O  O30  1  0.870  0.823  0.200  1.0
  O  O31  1  0.613  0.197  0.206  1.0
  O  O32  1  0.613  0.803  0.294  1.0
  O  O33  1  0.870  0.177  0.300  1.0
  O  O34  1  0.310  0.802  0.357  1.0
  O  O35  1  0.974  0.615  0.372  1.0
  O  O36  1  0.551  0.440  0.392  1.0
  O  O37  1  0.078  0.066  0.429  1.0
  O  O38  1  0.621  0.920  0.431  1.0
  O  O39  1  0.207  0.621  0.483  1.0
  O  O40  1  0.793  0.379  0.517  1.0
  O  O41  1  0.379  0.080  0.569  1.0
  O  O42  1  0.922  0.934  0.571  1.0
  O  O43  1  0.449  0.560  0.608  1.0
  O  O44  1  0.026  0.385  0.628  1.0
  O  O45  1  0.690  0.198  0.643  1.0
  O  O46  1  0.130  0.823  0.700  1.0
  O  O47  1  0.387  0.197  0.706  1.0
  O  O48  1  0.387  0.803  0.794  1.0
  O  O49  1  0.130  0.177  0.800  1.0
  O  O50  1  0.690  0.802  0.857  1.0
  O  O51  1  0.026  0.615  0.872  1.0
[/CIF]
.
The crystal structure described by Li3Ni2P5O16 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-69°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(5) and two equivalent O(7) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. There are three 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 corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 52-59°. In the third P site, P(3) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ni(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 Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Ni(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 Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. is represented by the CIF file [CIF]
data_Li3Ni2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.867
_cell_length_b   5.007
_cell_length_c   18.140
_cell_angle_alpha   87.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.250
_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  0.327  0.739  0.034  1.0
  Li  Li1  1  0.984  0.500  0.250  1.0
  Li  Li2  1  0.327  0.261  0.466  1.0
  Li  Li3  1  0.673  0.739  0.534  1.0
  Li  Li4  1  0.016  0.500  0.750  1.0
  Li  Li5  1  0.673  0.261  0.966  1.0
  Ni  Ni6  1  0.823  0.734  0.090  1.0
  Ni  Ni7  1  0.823  0.266  0.410  1.0
  Ni  Ni8  1  0.177  0.734  0.590  1.0
  Ni  Ni9  1  0.177  0.266  0.910  1.0
  P  P10  1  0.876  0.774  0.915  1.0
  P  P11  1  0.468  0.738  0.876  1.0
  P  P12  1  0.243  0.000  0.750  1.0
  P  P13  1  0.468  0.262  0.624  1.0
  P  P14  1  0.124  0.226  0.085  1.0
  P  P15  1  0.532  0.262  0.124  1.0
  P  P16  1  0.757  0.000  0.250  1.0
  P  P17  1  0.532  0.738  0.376  1.0
  P  P18  1  0.124  0.774  0.415  1.0
  P  P19  1  0.876  0.226  0.585  1.0
  O  O20  1  0.793  0.621  0.983  1.0
  O  O21  1  0.379  0.920  0.931  1.0
  O  O22  1  0.922  0.066  0.929  1.0
  O  O23  1  0.449  0.440  0.892  1.0
  O  O24  1  0.207  0.379  0.017  1.0
  O  O25  1  0.621  0.080  0.069  1.0
  O  O26  1  0.078  0.934  0.071  1.0
  O  O27  1  0.551  0.560  0.108  1.0
  O  O28  1  0.974  0.385  0.128  1.0
  O  O29  1  0.310  0.198  0.143  1.0
  O  O30  1  0.870  0.823  0.200  1.0
  O  O31  1  0.613  0.197  0.206  1.0
  O  O32  1  0.613  0.803  0.294  1.0
  O  O33  1  0.870  0.177  0.300  1.0
  O  O34  1  0.310  0.802  0.357  1.0
  O  O35  1  0.974  0.615  0.372  1.0
  O  O36  1  0.551  0.440  0.392  1.0
  O  O37  1  0.078  0.066  0.429  1.0
  O  O38  1  0.621  0.920  0.431  1.0
  O  O39  1  0.207  0.621  0.483  1.0
  O  O40  1  0.793  0.379  0.517  1.0
  O  O41  1  0.379  0.080  0.569  1.0
  O  O42  1  0.922  0.934  0.571  1.0
  O  O43  1  0.449  0.560  0.608  1.0
  O  O44  1  0.026  0.385  0.628  1.0
  O  O45  1  0.690  0.198  0.643  1.0
  O  O46  1  0.130  0.823  0.700  1.0
  O  O47  1  0.387  0.197  0.706  1.0
  O  O48  1  0.387  0.803  0.794  1.0
  O  O49  1  0.130  0.177  0.800  1.0
  O  O50  1  0.690  0.802  0.857  1.0
  O  O51  1  0.026  0.615  0.872  1.0
[/CIF]
.