The material structure described by LiNiP2O7 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(14), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(12), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(14), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-54°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 21-59°. In the third P site, P(3) is bonded to one O(13), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 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 Li(1), one Ni(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   8.285
_cell_length_c   13.752
_cell_angle_alpha   69.035
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.470
_cell_formula_units_Z   4
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  0.515  0.432  0.840  1.0
  Li  Li1  1  0.927  0.986  0.163  1.0
  Li  Li2  1  0.073  0.986  0.663  1.0
  Li  Li3  1  0.485  0.432  0.340  1.0
  Ni  Ni4  1  0.993  0.718  0.358  1.0
  Ni  Ni5  1  0.007  0.718  0.858  1.0
  Ni  Ni6  1  0.519  0.267  0.139  1.0
  Ni  Ni7  1  0.481  0.267  0.639  1.0
  P  P8  1  0.025  0.305  0.978  1.0
  P  P9  1  0.458  0.821  0.200  1.0
  P  P10  1  0.513  0.702  0.521  1.0
  P  P11  1  0.542  0.821  0.700  1.0
  P  P12  1  0.980  0.173  0.309  1.0
  P  P13  1  0.975  0.305  0.478  1.0
  P  P14  1  0.020  0.173  0.809  1.0
  P  P15  1  0.487  0.702  0.021  1.0
  O  O16  1  0.982  0.151  0.928  1.0
  O  O17  1  0.277  0.274  0.772  1.0
  O  O18  1  0.788  0.276  0.746  1.0
  O  O19  1  0.460  0.522  0.600  1.0
  O  O20  1  0.321  0.318  0.993  1.0
  O  O21  1  0.800  0.710  0.487  1.0
  O  O22  1  0.900  0.466  0.898  1.0
  O  O23  1  0.327  0.762  0.430  1.0
  O  O24  1  0.521  0.005  0.193  1.0
  O  O25  1  0.362  0.687  0.775  1.0
  O  O26  1  0.959  0.992  0.305  1.0
  O  O27  1  0.835  0.778  0.716  1.0
  O  O28  1  0.477  0.835  0.581  1.0
  O  O29  1  0.878  0.230  0.080  1.0
  O  O30  1  0.673  0.762  0.930  1.0
  O  O31  1  0.018  0.151  0.428  1.0
  O  O32  1  0.723  0.274  0.272  1.0
  O  O33  1  0.479  0.005  0.693  1.0
  O  O34  1  0.212  0.276  0.246  1.0
  O  O35  1  0.041  0.992  0.805  1.0
  O  O36  1  0.122  0.230  0.580  1.0
  O  O37  1  0.540  0.522  0.100  1.0
  O  O38  1  0.679  0.318  0.493  1.0
  O  O39  1  0.200  0.710  0.987  1.0
  O  O40  1  0.100  0.466  0.398  1.0
  O  O41  1  0.638  0.687  0.275  1.0
  O  O42  1  0.165  0.778  0.216  1.0
  O  O43  1  0.523  0.835  0.081  1.0
[/CIF]
.
The material structure described by LiNiP2O7 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(14), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(12), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(14), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-54°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 21-59°. In the third P site, P(3) is bonded to one O(13), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-44°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-59°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 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 Li(1), one Ni(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   8.285
_cell_length_c   13.752
_cell_angle_alpha   69.035
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.470
_cell_formula_units_Z   4
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  0.515  0.432  0.840  1.0
  Li  Li1  1  0.927  0.986  0.163  1.0
  Li  Li2  1  0.073  0.986  0.663  1.0
  Li  Li3  1  0.485  0.432  0.340  1.0
  Ni  Ni4  1  0.993  0.718  0.358  1.0
  Ni  Ni5  1  0.007  0.718  0.858  1.0
  Ni  Ni6  1  0.519  0.267  0.139  1.0
  Ni  Ni7  1  0.481  0.267  0.639  1.0
  P  P8  1  0.025  0.305  0.978  1.0
  P  P9  1  0.458  0.821  0.200  1.0
  P  P10  1  0.513  0.702  0.521  1.0
  P  P11  1  0.542  0.821  0.700  1.0
  P  P12  1  0.980  0.173  0.309  1.0
  P  P13  1  0.975  0.305  0.478  1.0
  P  P14  1  0.020  0.173  0.809  1.0
  P  P15  1  0.487  0.702  0.021  1.0
  O  O16  1  0.982  0.151  0.928  1.0
  O  O17  1  0.277  0.274  0.772  1.0
  O  O18  1  0.788  0.276  0.746  1.0
  O  O19  1  0.460  0.522  0.600  1.0
  O  O20  1  0.321  0.318  0.993  1.0
  O  O21  1  0.800  0.710  0.487  1.0
  O  O22  1  0.900  0.466  0.898  1.0
  O  O23  1  0.327  0.762  0.430  1.0
  O  O24  1  0.521  0.005  0.193  1.0
  O  O25  1  0.362  0.687  0.775  1.0
  O  O26  1  0.959  0.992  0.305  1.0
  O  O27  1  0.835  0.778  0.716  1.0
  O  O28  1  0.477  0.835  0.581  1.0
  O  O29  1  0.878  0.230  0.080  1.0
  O  O30  1  0.673  0.762  0.930  1.0
  O  O31  1  0.018  0.151  0.428  1.0
  O  O32  1  0.723  0.274  0.272  1.0
  O  O33  1  0.479  0.005  0.693  1.0
  O  O34  1  0.212  0.276  0.246  1.0
  O  O35  1  0.041  0.992  0.805  1.0
  O  O36  1  0.122  0.230  0.580  1.0
  O  O37  1  0.540  0.522  0.100  1.0
  O  O38  1  0.679  0.318  0.493  1.0
  O  O39  1  0.200  0.710  0.987  1.0
  O  O40  1  0.100  0.466  0.398  1.0
  O  O41  1  0.638  0.687  0.275  1.0
  O  O42  1  0.165  0.778  0.216  1.0
  O  O43  1  0.523  0.835  0.081  1.0
[/CIF]
.