The material described by LiNiP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. Ni(1) is bonded to one O(1), one O(6), one O(7), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Ni(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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 P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 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 distorted bent 120 degrees geometry to one Ni(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   6.981
_cell_length_c   7.161
_cell_angle_alpha   75.047
_cell_angle_beta   65.040
_cell_angle_gamma   79.154
_symmetry_Int_Tables_number   1
_cell_volume   269.402
_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  0.925  0.330  0.166  1.0
  Li  Li1  1  0.075  0.670  0.834  1.0
  Ni  Ni2  1  0.680  0.170  0.897  1.0
  Ni  Ni3  1  0.320  0.830  0.103  1.0
  P  P4  1  0.225  0.195  0.759  1.0
  P  P5  1  0.367  0.363  0.302  1.0
  P  P6  1  0.633  0.637  0.698  1.0
  P  P7  1  0.775  0.805  0.241  1.0
  O  O8  1  0.967  0.930  0.218  1.0
  O  O9  1  0.397  0.078  0.865  1.0
  O  O10  1  0.403  0.245  0.514  1.0
  O  O11  1  0.166  0.277  0.287  1.0
  O  O12  1  0.118  0.385  0.845  1.0
  O  O13  1  0.613  0.322  0.129  1.0
  O  O14  1  0.695  0.418  0.680  1.0
  O  O15  1  0.305  0.582  0.320  1.0
  O  O16  1  0.387  0.678  0.871  1.0
  O  O17  1  0.882  0.615  0.155  1.0
  O  O18  1  0.834  0.723  0.713  1.0
  O  O19  1  0.597  0.755  0.486  1.0
  O  O20  1  0.603  0.922  0.135  1.0
  O  O21  1  0.033  0.070  0.782  1.0
[/CIF]
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The material described by LiNiP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. Ni(1) is bonded to one O(1), one O(6), one O(7), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Ni(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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 P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 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 distorted bent 120 degrees geometry to one Ni(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.178
_cell_length_b   6.981
_cell_length_c   7.161
_cell_angle_alpha   75.047
_cell_angle_beta   65.040
_cell_angle_gamma   79.154
_symmetry_Int_Tables_number   1
_cell_volume   269.402
_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  0.925  0.330  0.166  1.0
  Li  Li1  1  0.075  0.670  0.834  1.0
  Ni  Ni2  1  0.680  0.170  0.897  1.0
  Ni  Ni3  1  0.320  0.830  0.103  1.0
  P  P4  1  0.225  0.195  0.759  1.0
  P  P5  1  0.367  0.363  0.302  1.0
  P  P6  1  0.633  0.637  0.698  1.0
  P  P7  1  0.775  0.805  0.241  1.0
  O  O8  1  0.967  0.930  0.218  1.0
  O  O9  1  0.397  0.078  0.865  1.0
  O  O10  1  0.403  0.245  0.514  1.0
  O  O11  1  0.166  0.277  0.287  1.0
  O  O12  1  0.118  0.385  0.845  1.0
  O  O13  1  0.613  0.322  0.129  1.0
  O  O14  1  0.695  0.418  0.680  1.0
  O  O15  1  0.305  0.582  0.320  1.0
  O  O16  1  0.387  0.678  0.871  1.0
  O  O17  1  0.882  0.615  0.155  1.0
  O  O18  1  0.834  0.723  0.713  1.0
  O  O19  1  0.597  0.755  0.486  1.0
  O  O20  1  0.603  0.922  0.135  1.0
  O  O21  1  0.033  0.070  0.782  1.0
[/CIF]
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