The material described by LiNiP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-58°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-73°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate 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(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped 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 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.423
_cell_length_b   5.024
_cell_length_c   6.926
_cell_angle_alpha   70.796
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.750
_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  0.513  0.769  0.746  1.0
  Li  Li1  1  0.013  0.231  0.254  1.0
  Ni  Ni2  1  0.149  0.807  0.681  1.0
  Ni  Ni3  1  0.649  0.193  0.319  1.0
  P  P4  1  0.817  0.604  0.539  1.0
  P  P5  1  0.208  0.814  0.053  1.0
  P  P6  1  0.708  0.186  0.947  1.0
  P  P7  1  0.317  0.396  0.461  1.0
  O  O8  1  0.667  0.945  0.876  1.0
  O  O9  1  0.313  0.891  0.856  1.0
  O  O10  1  0.976  0.760  0.514  1.0
  O  O11  1  0.670  0.797  0.509  1.0
  O  O12  1  0.316  0.588  0.593  1.0
  O  O13  1  0.566  0.330  0.018  1.0
  O  O14  1  0.812  0.416  0.779  1.0
  O  O15  1  0.312  0.584  0.221  1.0
  O  O16  1  0.066  0.670  0.982  1.0
  O  O17  1  0.816  0.412  0.407  1.0
  O  O18  1  0.170  0.203  0.491  1.0
  O  O19  1  0.476  0.240  0.486  1.0
  O  O20  1  0.813  0.109  0.144  1.0
  O  O21  1  0.167  0.055  0.124  1.0
[/CIF]
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The material described by LiNiP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and edges with two equivalent Ni(1)O5 trigonal bipyramids. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-58°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-73°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate 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(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped 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 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.423
_cell_length_b   5.024
_cell_length_c   6.926
_cell_angle_alpha   70.796
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.750
_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  0.513  0.769  0.746  1.0
  Li  Li1  1  0.013  0.231  0.254  1.0
  Ni  Ni2  1  0.149  0.807  0.681  1.0
  Ni  Ni3  1  0.649  0.193  0.319  1.0
  P  P4  1  0.817  0.604  0.539  1.0
  P  P5  1  0.208  0.814  0.053  1.0
  P  P6  1  0.708  0.186  0.947  1.0
  P  P7  1  0.317  0.396  0.461  1.0
  O  O8  1  0.667  0.945  0.876  1.0
  O  O9  1  0.313  0.891  0.856  1.0
  O  O10  1  0.976  0.760  0.514  1.0
  O  O11  1  0.670  0.797  0.509  1.0
  O  O12  1  0.316  0.588  0.593  1.0
  O  O13  1  0.566  0.330  0.018  1.0
  O  O14  1  0.812  0.416  0.779  1.0
  O  O15  1  0.312  0.584  0.221  1.0
  O  O16  1  0.066  0.670  0.982  1.0
  O  O17  1  0.816  0.412  0.407  1.0
  O  O18  1  0.170  0.203  0.491  1.0
  O  O19  1  0.476  0.240  0.486  1.0
  O  O20  1  0.813  0.109  0.144  1.0
  O  O21  1  0.167  0.055  0.124  1.0
[/CIF]
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