The material structure described by Li2Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), and two equivalent O(6) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(13), one O(14), one O(2), one O(5), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-61°. In the second P site, P(2) is bonded to one O(11), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third P site, P(3) is bonded to one O(11), one O(14), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-56°. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), and one P(4) atom to form edge-sharing OLi3P trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. is represented by the CIF card [CIF]
data_Li2Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   6.400
_cell_length_c   15.893
_cell_angle_alpha   81.423
_cell_angle_beta   81.986
_cell_angle_gamma   72.214
_symmetry_Int_Tables_number   1
_cell_volume   500.917
_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  0.645  0.315  0.876  1.0
  Li  Li1  1  0.075  0.212  0.987  1.0
  Li  Li2  1  0.925  0.788  0.013  1.0
  Li  Li3  1  0.355  0.685  0.124  1.0
  Ni  Ni4  1  0.227  0.959  0.334  1.0
  Ni  Ni5  1  0.203  0.279  0.593  1.0
  Ni  Ni6  1  0.053  0.638  0.813  1.0
  Ni  Ni7  1  0.947  0.362  0.187  1.0
  Ni  Ni8  1  0.773  0.041  0.666  1.0
  Ni  Ni9  1  0.797  0.721  0.407  1.0
  P  P10  1  0.185  0.109  0.791  1.0
  P  P11  1  0.299  0.782  0.542  1.0
  P  P12  1  0.353  0.425  0.320  1.0
  P  P13  1  0.647  0.575  0.680  1.0
  P  P14  1  0.815  0.891  0.209  1.0
  P  P15  1  0.701  0.218  0.458  1.0
  P  P16  1  0.547  0.238  0.073  1.0
  P  P17  1  0.453  0.762  0.927  1.0
  O  O18  1  0.591  0.028  0.146  1.0
  O  O19  1  0.408  0.846  0.450  1.0
  O  O20  1  0.400  0.551  0.735  1.0
  O  O21  1  0.009  0.024  0.215  1.0
  O  O22  1  0.121  0.986  0.585  1.0
  O  O23  1  0.711  0.144  0.992  1.0
  O  O24  1  0.342  0.588  0.901  1.0
  O  O25  1  0.991  0.976  0.785  1.0
  O  O26  1  0.641  0.853  0.292  1.0
  O  O27  1  0.409  0.972  0.854  1.0
  O  O28  1  0.289  0.856  0.008  1.0
  O  O29  1  0.202  0.286  0.287  1.0
  O  O30  1  0.798  0.714  0.713  1.0
  O  O31  1  0.658  0.412  0.099  1.0
  O  O32  1  0.968  0.685  0.162  1.0
  O  O33  1  0.426  0.298  0.412  1.0
  O  O34  1  0.242  0.315  0.072  1.0
  O  O35  1  0.600  0.449  0.265  1.0
  O  O36  1  0.831  0.402  0.448  1.0
  O  O37  1  0.359  0.147  0.708  1.0
  O  O38  1  0.592  0.154  0.550  1.0
  O  O39  1  0.169  0.598  0.552  1.0
  O  O40  1  0.162  0.655  0.339  1.0
  O  O41  1  0.758  0.685  0.928  1.0
  O  O42  1  0.574  0.702  0.588  1.0
  O  O43  1  0.032  0.315  0.838  1.0
  O  O44  1  0.838  0.345  0.661  1.0
  O  O45  1  0.879  0.014  0.415  1.0
[/CIF]
.
The material structure described by Li2Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), and two equivalent O(6) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(13), one O(14), one O(2), one O(5), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-61°. In the second P site, P(2) is bonded to one O(11), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third P site, P(3) is bonded to one O(11), one O(14), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Ni(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-56°. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), and one P(4) atom to form edge-sharing OLi3P trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. is represented by the CIF card [CIF]
data_Li2Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   6.400
_cell_length_c   15.893
_cell_angle_alpha   81.423
_cell_angle_beta   81.986
_cell_angle_gamma   72.214
_symmetry_Int_Tables_number   1
_cell_volume   500.917
_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  0.645  0.315  0.876  1.0
  Li  Li1  1  0.075  0.212  0.987  1.0
  Li  Li2  1  0.925  0.788  0.013  1.0
  Li  Li3  1  0.355  0.685  0.124  1.0
  Ni  Ni4  1  0.227  0.959  0.334  1.0
  Ni  Ni5  1  0.203  0.279  0.593  1.0
  Ni  Ni6  1  0.053  0.638  0.813  1.0
  Ni  Ni7  1  0.947  0.362  0.187  1.0
  Ni  Ni8  1  0.773  0.041  0.666  1.0
  Ni  Ni9  1  0.797  0.721  0.407  1.0
  P  P10  1  0.185  0.109  0.791  1.0
  P  P11  1  0.299  0.782  0.542  1.0
  P  P12  1  0.353  0.425  0.320  1.0
  P  P13  1  0.647  0.575  0.680  1.0
  P  P14  1  0.815  0.891  0.209  1.0
  P  P15  1  0.701  0.218  0.458  1.0
  P  P16  1  0.547  0.238  0.073  1.0
  P  P17  1  0.453  0.762  0.927  1.0
  O  O18  1  0.591  0.028  0.146  1.0
  O  O19  1  0.408  0.846  0.450  1.0
  O  O20  1  0.400  0.551  0.735  1.0
  O  O21  1  0.009  0.024  0.215  1.0
  O  O22  1  0.121  0.986  0.585  1.0
  O  O23  1  0.711  0.144  0.992  1.0
  O  O24  1  0.342  0.588  0.901  1.0
  O  O25  1  0.991  0.976  0.785  1.0
  O  O26  1  0.641  0.853  0.292  1.0
  O  O27  1  0.409  0.972  0.854  1.0
  O  O28  1  0.289  0.856  0.008  1.0
  O  O29  1  0.202  0.286  0.287  1.0
  O  O30  1  0.798  0.714  0.713  1.0
  O  O31  1  0.658  0.412  0.099  1.0
  O  O32  1  0.968  0.685  0.162  1.0
  O  O33  1  0.426  0.298  0.412  1.0
  O  O34  1  0.242  0.315  0.072  1.0
  O  O35  1  0.600  0.449  0.265  1.0
  O  O36  1  0.831  0.402  0.448  1.0
  O  O37  1  0.359  0.147  0.708  1.0
  O  O38  1  0.592  0.154  0.550  1.0
  O  O39  1  0.169  0.598  0.552  1.0
  O  O40  1  0.162  0.655  0.339  1.0
  O  O41  1  0.758  0.685  0.928  1.0
  O  O42  1  0.574  0.702  0.588  1.0
  O  O43  1  0.032  0.315  0.838  1.0
  O  O44  1  0.838  0.345  0.661  1.0
  O  O45  1  0.879  0.014  0.415  1.0
[/CIF]
.