The crystal structure described by LiNiP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded in a square co-planar geometry to one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) 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 bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   8.604
_cell_angle_alpha   70.038
_cell_angle_beta   70.038
_cell_angle_gamma   36.675
_symmetry_Int_Tables_number   1
_cell_volume   308.531
_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  0.871  0.526  0.459  1.0
  Li  Li1  1  0.526  0.871  0.959  1.0
  Ni  Ni2  1  0.516  0.482  0.504  1.0
  Ni  Ni3  1  0.482  0.516  0.004  1.0
  P  P4  1  0.056  0.746  0.805  1.0
  P  P5  1  0.245  0.950  0.689  1.0
  P  P6  1  0.950  0.245  0.189  1.0
  P  P7  1  0.746  0.056  0.305  1.0
  O  O8  1  0.791  0.848  0.860  1.0
  O  O9  1  0.244  0.569  0.947  1.0
  O  O10  1  0.216  0.136  0.117  1.0
  O  O11  1  0.722  0.464  0.065  1.0
  O  O12  1  0.014  0.983  0.240  1.0
  O  O13  1  0.812  0.381  0.353  1.0
  O  O14  1  0.464  0.722  0.565  1.0
  O  O15  1  0.574  0.233  0.155  1.0
  O  O16  1  0.136  0.216  0.617  1.0
  O  O17  1  0.848  0.791  0.360  1.0
  O  O18  1  0.381  0.812  0.853  1.0
  O  O19  1  0.569  0.244  0.447  1.0
  O  O20  1  0.233  0.574  0.655  1.0
  O  O21  1  0.983  0.014  0.740  1.0
[/CIF]
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The crystal structure described by LiNiP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded in a square co-planar geometry to one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) 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 bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   8.604
_cell_angle_alpha   70.038
_cell_angle_beta   70.038
_cell_angle_gamma   36.675
_symmetry_Int_Tables_number   1
_cell_volume   308.531
_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  0.871  0.526  0.459  1.0
  Li  Li1  1  0.526  0.871  0.959  1.0
  Ni  Ni2  1  0.516  0.482  0.504  1.0
  Ni  Ni3  1  0.482  0.516  0.004  1.0
  P  P4  1  0.056  0.746  0.805  1.0
  P  P5  1  0.245  0.950  0.689  1.0
  P  P6  1  0.950  0.245  0.189  1.0
  P  P7  1  0.746  0.056  0.305  1.0
  O  O8  1  0.791  0.848  0.860  1.0
  O  O9  1  0.244  0.569  0.947  1.0
  O  O10  1  0.216  0.136  0.117  1.0
  O  O11  1  0.722  0.464  0.065  1.0
  O  O12  1  0.014  0.983  0.240  1.0
  O  O13  1  0.812  0.381  0.353  1.0
  O  O14  1  0.464  0.722  0.565  1.0
  O  O15  1  0.574  0.233  0.155  1.0
  O  O16  1  0.136  0.216  0.617  1.0
  O  O17  1  0.848  0.791  0.360  1.0
  O  O18  1  0.381  0.812  0.853  1.0
  O  O19  1  0.569  0.244  0.447  1.0
  O  O20  1  0.233  0.574  0.655  1.0
  O  O21  1  0.983  0.014  0.740  1.0
[/CIF]
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