The crystal structure described by LiNi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(7) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second P site, P(2) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth P site, P(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. There are twelve 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNi2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.207
_cell_length_c   8.804
_cell_angle_alpha   70.198
_cell_angle_beta   70.198
_cell_angle_gamma   74.824
_symmetry_Int_Tables_number   1
_cell_volume   399.177
_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  0.010  0.480  0.730  1.0
  Li  Li1  1  0.520  0.990  0.270  1.0
  Ni  Ni2  1  0.371  0.880  0.705  1.0
  Ni  Ni3  1  0.120  0.629  0.295  1.0
  Ni  Ni4  1  0.879  0.370  0.205  1.0
  Ni  Ni5  1  0.630  0.121  0.795  1.0
  P  P6  1  0.450  0.316  0.468  1.0
  P  P7  1  0.955  0.045  0.000  1.0
  P  P8  1  0.319  0.451  0.966  1.0
  P  P9  1  0.046  0.954  0.500  1.0
  P  P10  1  0.684  0.550  0.532  1.0
  P  P11  1  0.549  0.681  0.034  1.0
  O  O12  1  0.532  0.851  0.873  1.0
  O  O13  1  0.263  0.956  0.498  1.0
  O  O14  1  0.509  0.491  0.000  1.0
  O  O15  1  0.853  0.530  0.371  1.0
  O  O16  1  0.375  0.241  0.947  1.0
  O  O17  1  0.894  0.992  0.660  1.0
  O  O18  1  0.736  0.045  0.003  1.0
  O  O19  1  0.989  0.892  0.161  1.0
  O  O20  1  0.759  0.625  0.053  1.0
  O  O21  1  0.624  0.765  0.542  1.0
  O  O22  1  0.271  0.611  0.810  1.0
  O  O23  1  0.235  0.376  0.458  1.0
  O  O24  1  0.494  0.506  0.500  1.0
  O  O25  1  0.008  0.106  0.340  1.0
  O  O26  1  0.470  0.147  0.629  1.0
  O  O27  1  0.108  0.011  0.839  1.0
  O  O28  1  0.149  0.468  0.127  1.0
  O  O29  1  0.955  0.264  0.997  1.0
  O  O30  1  0.389  0.729  0.190  1.0
  O  O31  1  0.044  0.737  0.502  1.0
  O  O32  1  0.605  0.265  0.312  1.0
  O  O33  1  0.735  0.395  0.688  1.0
[/CIF]
.
The crystal structure described by LiNi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(7) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second P site, P(2) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth P site, P(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. There are twelve 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(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNi2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.207
_cell_length_c   8.804
_cell_angle_alpha   70.198
_cell_angle_beta   70.198
_cell_angle_gamma   74.824
_symmetry_Int_Tables_number   1
_cell_volume   399.177
_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  0.010  0.480  0.730  1.0
  Li  Li1  1  0.520  0.990  0.270  1.0
  Ni  Ni2  1  0.371  0.880  0.705  1.0
  Ni  Ni3  1  0.120  0.629  0.295  1.0
  Ni  Ni4  1  0.879  0.370  0.205  1.0
  Ni  Ni5  1  0.630  0.121  0.795  1.0
  P  P6  1  0.450  0.316  0.468  1.0
  P  P7  1  0.955  0.045  0.000  1.0
  P  P8  1  0.319  0.451  0.966  1.0
  P  P9  1  0.046  0.954  0.500  1.0
  P  P10  1  0.684  0.550  0.532  1.0
  P  P11  1  0.549  0.681  0.034  1.0
  O  O12  1  0.532  0.851  0.873  1.0
  O  O13  1  0.263  0.956  0.498  1.0
  O  O14  1  0.509  0.491  0.000  1.0
  O  O15  1  0.853  0.530  0.371  1.0
  O  O16  1  0.375  0.241  0.947  1.0
  O  O17  1  0.894  0.992  0.660  1.0
  O  O18  1  0.736  0.045  0.003  1.0
  O  O19  1  0.989  0.892  0.161  1.0
  O  O20  1  0.759  0.625  0.053  1.0
  O  O21  1  0.624  0.765  0.542  1.0
  O  O22  1  0.271  0.611  0.810  1.0
  O  O23  1  0.235  0.376  0.458  1.0
  O  O24  1  0.494  0.506  0.500  1.0
  O  O25  1  0.008  0.106  0.340  1.0
  O  O26  1  0.470  0.147  0.629  1.0
  O  O27  1  0.108  0.011  0.839  1.0
  O  O28  1  0.149  0.468  0.127  1.0
  O  O29  1  0.955  0.264  0.997  1.0
  O  O30  1  0.389  0.729  0.190  1.0
  O  O31  1  0.044  0.737  0.502  1.0
  O  O32  1  0.605  0.265  0.312  1.0
  O  O33  1  0.735  0.395  0.688  1.0
[/CIF]
.