The structure described by Li3NiCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. Ni(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted corner-sharing OLi2NiP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2NiP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   6.437
_cell_length_c   8.276
_cell_angle_alpha   89.998
_cell_angle_beta   92.616
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   271.443
_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  0.525  0.261  0.859  1.0
  C  C1  1  0.475  0.761  0.141  1.0
  Li  Li2  1  0.030  0.487  0.003  1.0
  Li  Li3  1  0.970  0.986  0.997  1.0
  Li  Li4  1  0.422  0.773  0.825  1.0
  Li  Li5  1  0.578  0.273  0.175  1.0
  Li  Li6  1  0.436  0.598  0.482  1.0
  Li  Li7  1  0.564  0.098  0.518  1.0
  Ni  Ni8  1  0.058  0.254  0.728  1.0
  Ni  Ni9  1  0.942  0.754  0.272  1.0
  O  O10  1  0.348  0.273  0.967  1.0
  O  O11  1  0.652  0.773  0.033  1.0
  O  O12  1  0.771  0.246  0.906  1.0
  O  O13  1  0.229  0.747  0.094  1.0
  O  O14  1  0.084  0.940  0.765  1.0
  O  O15  1  0.916  0.440  0.235  1.0
  O  O16  1  0.053  0.564  0.769  1.0
  O  O17  1  0.947  0.065  0.231  1.0
  O  O18  1  0.455  0.260  0.707  1.0
  O  O19  1  0.545  0.760  0.293  1.0
  O  O20  1  0.659  0.777  0.642  1.0
  O  O21  1  0.341  0.277  0.358  1.0
  O  O22  1  0.092  0.738  0.499  1.0
  O  O23  1  0.908  0.238  0.501  1.0
  P  P24  1  0.961  0.754  0.664  1.0
  P  P25  1  0.039  0.255  0.336  1.0
[/CIF]
.
The structure described by Li3NiCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. Ni(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one P(1) atom to form distorted corner-sharing OLi2NiP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2NiP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   6.437
_cell_length_c   8.276
_cell_angle_alpha   89.998
_cell_angle_beta   92.616
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   271.443
_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  0.525  0.261  0.859  1.0
  C  C1  1  0.475  0.761  0.141  1.0
  Li  Li2  1  0.030  0.487  0.003  1.0
  Li  Li3  1  0.970  0.986  0.997  1.0
  Li  Li4  1  0.422  0.773  0.825  1.0
  Li  Li5  1  0.578  0.273  0.175  1.0
  Li  Li6  1  0.436  0.598  0.482  1.0
  Li  Li7  1  0.564  0.098  0.518  1.0
  Ni  Ni8  1  0.058  0.254  0.728  1.0
  Ni  Ni9  1  0.942  0.754  0.272  1.0
  O  O10  1  0.348  0.273  0.967  1.0
  O  O11  1  0.652  0.773  0.033  1.0
  O  O12  1  0.771  0.246  0.906  1.0
  O  O13  1  0.229  0.747  0.094  1.0
  O  O14  1  0.084  0.940  0.765  1.0
  O  O15  1  0.916  0.440  0.235  1.0
  O  O16  1  0.053  0.564  0.769  1.0
  O  O17  1  0.947  0.065  0.231  1.0
  O  O18  1  0.455  0.260  0.707  1.0
  O  O19  1  0.545  0.760  0.293  1.0
  O  O20  1  0.659  0.777  0.642  1.0
  O  O21  1  0.341  0.277  0.358  1.0
  O  O22  1  0.092  0.738  0.499  1.0
  O  O23  1  0.908  0.238  0.501  1.0
  P  P24  1  0.961  0.754  0.664  1.0
  P  P25  1  0.039  0.255  0.336  1.0
[/CIF]
.