The compound described by Li2Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(2) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ni(2)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 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(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   6.981
_cell_length_c   7.279
_cell_angle_alpha   100.278
_cell_angle_beta   95.236
_cell_angle_gamma   111.959
_symmetry_Int_Tables_number   1
_cell_volume   251.983
_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  0.332  0.995  0.688  1.0
  Li  Li1  1  0.668  0.005  0.312  1.0
  Ni  Ni2  1  0.000  0.000  1.000  1.0
  Ni  Ni3  1  0.330  0.512  0.326  1.0
  Ni  Ni4  1  0.670  0.487  0.674  1.0
  O  O5  1  0.619  0.733  0.851  1.0
  O  O6  1  0.381  0.268  0.149  1.0
  O  O7  1  0.289  0.345  0.538  1.0
  O  O8  1  0.711  0.655  0.462  1.0
  O  O9  1  0.411  0.711  0.149  1.0
  O  O10  1  0.589  0.289  0.851  1.0
  O  O11  1  0.029  0.084  0.728  1.0
  O  O12  1  0.971  0.916  0.272  1.0
  O  O13  1  0.139  0.471  0.839  1.0
  O  O14  1  0.861  0.529  0.161  1.0
  O  O15  1  0.195  0.732  0.462  1.0
  O  O16  1  0.805  0.268  0.538  1.0
  O  O17  1  0.766  0.148  0.108  1.0
  O  O18  1  0.234  0.852  0.892  1.0
  P  P19  1  0.060  0.280  0.653  1.0
  P  P20  1  0.940  0.720  0.347  1.0
  P  P21  1  0.365  0.704  0.938  1.0
  P  P22  1  0.635  0.296  0.062  1.0
[/CIF]
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The compound described by Li2Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(2) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ni(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Ni(2)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 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(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   6.981
_cell_length_c   7.279
_cell_angle_alpha   100.278
_cell_angle_beta   95.236
_cell_angle_gamma   111.959
_symmetry_Int_Tables_number   1
_cell_volume   251.983
_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  0.332  0.995  0.688  1.0
  Li  Li1  1  0.668  0.005  0.312  1.0
  Ni  Ni2  1  0.000  0.000  1.000  1.0
  Ni  Ni3  1  0.330  0.512  0.326  1.0
  Ni  Ni4  1  0.670  0.487  0.674  1.0
  O  O5  1  0.619  0.733  0.851  1.0
  O  O6  1  0.381  0.268  0.149  1.0
  O  O7  1  0.289  0.345  0.538  1.0
  O  O8  1  0.711  0.655  0.462  1.0
  O  O9  1  0.411  0.711  0.149  1.0
  O  O10  1  0.589  0.289  0.851  1.0
  O  O11  1  0.029  0.084  0.728  1.0
  O  O12  1  0.971  0.916  0.272  1.0
  O  O13  1  0.139  0.471  0.839  1.0
  O  O14  1  0.861  0.529  0.161  1.0
  O  O15  1  0.195  0.732  0.462  1.0
  O  O16  1  0.805  0.268  0.538  1.0
  O  O17  1  0.766  0.148  0.108  1.0
  O  O18  1  0.234  0.852  0.892  1.0
  P  P19  1  0.060  0.280  0.653  1.0
  P  P20  1  0.940  0.720  0.347  1.0
  P  P21  1  0.365  0.704  0.938  1.0
  P  P22  1  0.635  0.296  0.062  1.0
[/CIF]
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