The structure described by Li3NiCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. P(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra, corners with four equivalent O(4)Li2NiP tetrahedra,  a cornercorner with one O(3)Li2NiC trigonal pyramid, corners with two equivalent O(6)Li2NiP trigonal pyramids,  an edgeedge with one O(3)Li2NiC trigonal pyramid, and edges with two equivalent O(6)Li2NiP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Ni(1), and one C(1) atom to form distorted OLi2NiC trigonal pyramids that share corners with three equivalent O(4)Li2NiP tetrahedra, corners with three equivalent O(5)Li3C tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(1)Li2NiP trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP tetrahedra that share corners with three equivalent O(3)Li2NiC trigonal pyramids, corners with four equivalent O(1)Li2NiP trigonal pyramids, corners with six equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(1)Li2NiP trigonal pyramids, corners with three equivalent O(3)Li2NiC trigonal pyramids, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(4)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra, corners with three equivalent O(4)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(6)Li2NiP trigonal pyramid, corners with two equivalent O(3)Li2NiC trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid, and  an edgeedge with one O(6)Li2NiP trigonal pyramid. is represented by the CIF card [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   6.421
_cell_length_c   8.398
_cell_angle_alpha   90.001
_cell_angle_beta   95.510
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   267.128
_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
  C  C0  1  0.684  0.250  0.958  1.0
  C  C1  1  0.316  0.750  0.042  1.0
  Li  Li2  1  0.789  0.750  0.896  1.0
  Li  Li3  1  0.211  0.250  0.104  1.0
  Li  Li4  1  0.736  0.016  0.275  1.0
  Li  Li5  1  0.264  0.984  0.725  1.0
  Li  Li6  1  0.736  0.484  0.275  1.0
  Li  Li7  1  0.264  0.516  0.725  1.0
  Ni  Ni8  1  0.792  0.250  0.667  1.0
  Ni  Ni9  1  0.208  0.750  0.333  1.0
  O  O10  1  0.165  0.250  0.580  1.0
  O  O11  1  0.835  0.750  0.420  1.0
  O  O12  1  0.934  0.250  0.927  1.0
  O  O13  1  0.066  0.750  0.073  1.0
  O  O14  1  0.500  0.750  0.164  1.0
  O  O15  1  0.500  0.250  0.836  1.0
  O  O16  1  0.413  0.750  0.563  1.0
  O  O17  1  0.587  0.250  0.437  1.0
  O  O18  1  0.616  0.250  0.103  1.0
  O  O19  1  0.384  0.750  0.897  1.0
  O  O20  1  0.167  0.438  0.308  1.0
  O  O21  1  0.167  0.062  0.308  1.0
  O  O22  1  0.833  0.562  0.692  1.0
  O  O23  1  0.833  0.938  0.692  1.0
  P  P24  1  0.728  0.750  0.586  1.0
  P  P25  1  0.272  0.250  0.414  1.0
[/CIF]
.
The structure described by Li3NiCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. P(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra, corners with four equivalent O(4)Li2NiP tetrahedra,  a cornercorner with one O(3)Li2NiC trigonal pyramid, corners with two equivalent O(6)Li2NiP trigonal pyramids,  an edgeedge with one O(3)Li2NiC trigonal pyramid, and edges with two equivalent O(6)Li2NiP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Ni(1), and one C(1) atom to form distorted OLi2NiC trigonal pyramids that share corners with three equivalent O(4)Li2NiP tetrahedra, corners with three equivalent O(5)Li3C tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(1)Li2NiP trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP tetrahedra that share corners with three equivalent O(3)Li2NiC trigonal pyramids, corners with four equivalent O(1)Li2NiP trigonal pyramids, corners with six equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(1)Li2NiP trigonal pyramids, corners with three equivalent O(3)Li2NiC trigonal pyramids, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(4)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra, corners with three equivalent O(4)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(6)Li2NiP trigonal pyramid, corners with two equivalent O(3)Li2NiC trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid, and  an edgeedge with one O(6)Li2NiP trigonal pyramid. is represented by the CIF card [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   6.421
_cell_length_c   8.398
_cell_angle_alpha   90.001
_cell_angle_beta   95.510
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   267.128
_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
  C  C0  1  0.684  0.250  0.958  1.0
  C  C1  1  0.316  0.750  0.042  1.0
  Li  Li2  1  0.789  0.750  0.896  1.0
  Li  Li3  1  0.211  0.250  0.104  1.0
  Li  Li4  1  0.736  0.016  0.275  1.0
  Li  Li5  1  0.264  0.984  0.725  1.0
  Li  Li6  1  0.736  0.484  0.275  1.0
  Li  Li7  1  0.264  0.516  0.725  1.0
  Ni  Ni8  1  0.792  0.250  0.667  1.0
  Ni  Ni9  1  0.208  0.750  0.333  1.0
  O  O10  1  0.165  0.250  0.580  1.0
  O  O11  1  0.835  0.750  0.420  1.0
  O  O12  1  0.934  0.250  0.927  1.0
  O  O13  1  0.066  0.750  0.073  1.0
  O  O14  1  0.500  0.750  0.164  1.0
  O  O15  1  0.500  0.250  0.836  1.0
  O  O16  1  0.413  0.750  0.563  1.0
  O  O17  1  0.587  0.250  0.437  1.0
  O  O18  1  0.616  0.250  0.103  1.0
  O  O19  1  0.384  0.750  0.897  1.0
  O  O20  1  0.167  0.438  0.308  1.0
  O  O21  1  0.167  0.062  0.308  1.0
  O  O22  1  0.833  0.562  0.692  1.0
  O  O23  1  0.833  0.938  0.692  1.0
  P  P24  1  0.728  0.750  0.586  1.0
  P  P25  1  0.272  0.250  0.414  1.0
[/CIF]
.