The compound described by LiNiP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-73°. In the second Li site, Li(2) is bonded to one O(11), one O(14), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-73°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(14), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(13), and one O(3) 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(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 32-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third P site, P(3) is bonded to one O(1), one O(6), one O(7), and one O(9) 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,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 18-54°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) 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(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar 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(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   6.827
_cell_length_c   8.392
_cell_angle_alpha   67.610
_cell_angle_beta   87.896
_cell_angle_gamma   87.744
_symmetry_Int_Tables_number   1
_cell_volume   266.297
_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  0.276  0.824  0.003  1.0
  Li  Li1  1  0.783  0.174  0.439  1.0
  Ni  Ni2  1  0.244  0.215  0.720  1.0
  Ni  Ni3  1  0.757  0.781  0.270  1.0
  P  P4  1  0.765  0.888  0.830  1.0
  P  P5  1  0.716  0.551  0.688  1.0
  P  P6  1  0.238  0.124  0.170  1.0
  P  P7  1  0.281  0.454  0.309  1.0
  O  O8  1  0.283  0.361  0.155  1.0
  O  O9  1  0.892  0.350  0.761  1.0
  O  O10  1  0.064  0.923  0.797  1.0
  O  O11  1  0.124  0.662  0.226  1.0
  O  O12  1  0.146  0.289  0.467  1.0
  O  O13  1  0.955  0.065  0.244  1.0
  O  O14  1  0.272  0.125  0.988  1.0
  O  O15  1  0.431  0.487  0.679  1.0
  O  O16  1  0.445  0.979  0.292  1.0
  O  O17  1  0.822  0.716  0.521  1.0
  O  O18  1  0.597  0.052  0.689  1.0
  O  O19  1  0.667  0.859  0.012  1.0
  O  O20  1  0.710  0.654  0.831  1.0
  O  O21  1  0.574  0.484  0.334  1.0
[/CIF]
.
The compound described by LiNiP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-73°. In the second Li site, Li(2) is bonded to one O(11), one O(14), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-73°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(14), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(13), and one O(3) 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(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 32-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the third P site, P(3) is bonded to one O(1), one O(6), one O(7), and one O(9) 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,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 18-54°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) 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(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar 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(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Ni(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Ni(2), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   6.827
_cell_length_c   8.392
_cell_angle_alpha   67.610
_cell_angle_beta   87.896
_cell_angle_gamma   87.744
_symmetry_Int_Tables_number   1
_cell_volume   266.297
_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  0.276  0.824  0.003  1.0
  Li  Li1  1  0.783  0.174  0.439  1.0
  Ni  Ni2  1  0.244  0.215  0.720  1.0
  Ni  Ni3  1  0.757  0.781  0.270  1.0
  P  P4  1  0.765  0.888  0.830  1.0
  P  P5  1  0.716  0.551  0.688  1.0
  P  P6  1  0.238  0.124  0.170  1.0
  P  P7  1  0.281  0.454  0.309  1.0
  O  O8  1  0.283  0.361  0.155  1.0
  O  O9  1  0.892  0.350  0.761  1.0
  O  O10  1  0.064  0.923  0.797  1.0
  O  O11  1  0.124  0.662  0.226  1.0
  O  O12  1  0.146  0.289  0.467  1.0
  O  O13  1  0.955  0.065  0.244  1.0
  O  O14  1  0.272  0.125  0.988  1.0
  O  O15  1  0.431  0.487  0.679  1.0
  O  O16  1  0.445  0.979  0.292  1.0
  O  O17  1  0.822  0.716  0.521  1.0
  O  O18  1  0.597  0.052  0.689  1.0
  O  O19  1  0.667  0.859  0.012  1.0
  O  O20  1  0.710  0.654  0.831  1.0
  O  O21  1  0.574  0.484  0.334  1.0
[/CIF]
.