The material structure described by LiNiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.297
_cell_length_c   4.582
_cell_angle_alpha   81.520
_cell_angle_beta   81.520
_cell_angle_gamma   101.982
_symmetry_Int_Tables_number   1
_cell_volume   122.251
_cell_formula_units_Z   1
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  0.488  0.512  0.000  1.0
  Ni  Ni1  1  0.119  0.881  0.000  1.0
  P  P2  1  0.572  0.003  0.419  1.0
  P  P3  1  0.997  0.428  0.581  1.0
  O  O4  1  0.429  0.827  0.715  1.0
  O  O5  1  0.396  0.105  0.212  1.0
  O  O6  1  0.762  0.871  0.248  1.0
  O  O7  1  0.129  0.238  0.752  1.0
  O  O8  1  0.173  0.571  0.285  1.0
  O  O9  1  0.728  0.272  0.500  1.0
  O  O10  1  0.895  0.604  0.788  1.0
[/CIF]
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The material structure described by LiNiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.297
_cell_length_c   4.582
_cell_angle_alpha   81.520
_cell_angle_beta   81.520
_cell_angle_gamma   101.982
_symmetry_Int_Tables_number   1
_cell_volume   122.251
_cell_formula_units_Z   1
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  0.488  0.512  0.000  1.0
  Ni  Ni1  1  0.119  0.881  0.000  1.0
  P  P2  1  0.572  0.003  0.419  1.0
  P  P3  1  0.997  0.428  0.581  1.0
  O  O4  1  0.429  0.827  0.715  1.0
  O  O5  1  0.396  0.105  0.212  1.0
  O  O6  1  0.762  0.871  0.248  1.0
  O  O7  1  0.129  0.238  0.752  1.0
  O  O8  1  0.173  0.571  0.285  1.0
  O  O9  1  0.728  0.272  0.500  1.0
  O  O10  1  0.895  0.604  0.788  1.0
[/CIF]
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