The material described by Li3NiCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-85°. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-86°. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 87°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-79°. In the second Ni site, Ni(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-61°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-59°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-60°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(12), one Ni(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ni(1), and one C(3) atom to form OLi2NiC tetrahedra that share  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, and  an edgeedge with one O(12)LiNi2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Ni(1), one Ni(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Ni(2), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(2)Li2NiC tetrahedra,  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra,  a cornercorner with one O(16)Li2NiP trigonal pyramid, and  an edgeedge with one O(13)Li2NiP trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Ni(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Ni(1), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(2)Li2NiC tetrahedra, corners with two equivalent O(12)LiNi2P tetrahedra, and  a cornercorner with one O(20)Li2NiP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(3), one Ni(1), one Ni(3), and one P(1) atom to form distorted OLiNi2P tetrahedra that share  a cornercorner with one O(16)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, and  an edgeedge with one O(2)Li2NiC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Ni(2), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2NiP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Ni(4), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(16)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(13)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(13)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(16)Li2NiP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one Ni(4), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, and  a cornercorner with one O(7)Li2NiP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(13)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Ni(3), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra, and  an edgeedge with one O(20)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(11), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Ni(3), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid, and  an edgeedge with one O(18)Li2NiP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Ni(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Ni(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Ni(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Ni(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Ni(4), and one C(4) atom. is represented by the CIF file [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   8.358
_cell_length_c   9.930
_cell_angle_alpha   85.340
_cell_angle_beta   89.859
_cell_angle_gamma   89.644
_symmetry_Int_Tables_number   1
_cell_volume   529.289
_cell_formula_units_Z   4
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  0.252  0.902  0.613  1.0
  Li  Li1  1  0.256  0.900  0.120  1.0
  Li  Li2  1  0.498  0.725  0.891  1.0
  Li  Li3  1  0.010  0.725  0.366  1.0
  Li  Li4  1  0.489  0.725  0.364  1.0
  Li  Li5  1  0.745  0.657  0.118  1.0
  Li  Li6  1  0.522  0.278  0.619  1.0
  Li  Li7  1  0.978  0.278  0.619  1.0
  Li  Li8  1  0.528  0.281  0.127  1.0
  Li  Li9  1  0.973  0.280  0.127  1.0
  Li  Li10  1  0.750  0.105  0.889  1.0
  Li  Li11  1  0.749  0.091  0.377  1.0
  Ni  Ni12  1  0.002  0.731  0.885  1.0
  Ni  Ni13  1  0.749  0.666  0.600  1.0
  Ni  Ni14  1  0.250  0.332  0.898  1.0
  Ni  Ni15  1  0.249  0.334  0.396  1.0
  P  P16  1  0.246  0.588  0.640  1.0
  P  P17  1  0.252  0.585  0.136  1.0
  P  P18  1  0.754  0.415  0.856  1.0
  P  P19  1  0.749  0.412  0.361  1.0
  C  C20  1  0.756  0.959  0.651  1.0
  C  C21  1  0.755  0.961  0.145  1.0
  C  C22  1  0.245  0.039  0.853  1.0
  C  C23  1  0.250  0.040  0.352  1.0
  O  O24  1  0.748  0.923  0.527  1.0
  O  O25  1  0.233  0.889  0.821  1.0
  O  O26  1  0.760  0.926  0.020  1.0
  O  O27  1  0.763  0.838  0.745  1.0
  O  O28  1  0.250  0.892  0.322  1.0
  O  O29  1  0.753  0.850  0.244  1.0
  O  O30  1  0.061  0.694  0.585  1.0
  O  O31  1  0.436  0.692  0.595  1.0
  O  O32  1  0.060  0.688  0.084  1.0
  O  O33  1  0.440  0.689  0.088  1.0
  O  O34  1  0.757  0.582  0.912  1.0
  O  O35  1  0.231  0.567  0.800  1.0
  O  O36  1  0.748  0.582  0.413  1.0
  O  O37  1  0.245  0.562  0.294  1.0
  O  O38  1  0.752  0.436  0.698  1.0
  O  O39  1  0.250  0.419  0.589  1.0
  O  O40  1  0.750  0.432  0.205  1.0
  O  O41  1  0.252  0.416  0.083  1.0
  O  O42  1  0.939  0.306  0.907  1.0
  O  O43  1  0.563  0.316  0.909  1.0
  O  O44  1  0.561  0.308  0.415  1.0
  O  O45  1  0.937  0.308  0.416  1.0
  O  O46  1  0.255  0.152  0.757  1.0
  O  O47  1  0.752  0.104  0.685  1.0
  O  O48  1  0.249  0.157  0.257  1.0
  O  O49  1  0.250  0.074  0.976  1.0
  O  O50  1  0.749  0.111  0.174  1.0
  O  O51  1  0.250  0.078  0.476  1.0
[/CIF]
.
The material described by Li3NiCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-85°. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-86°. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 87°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-79°. In the second Ni site, Ni(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-61°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-59°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-60°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(12), one Ni(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ni(1), and one C(3) atom to form OLi2NiC tetrahedra that share  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, and  an edgeedge with one O(12)LiNi2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Ni(1), one Ni(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Ni(2), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(2)Li2NiC tetrahedra,  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra,  a cornercorner with one O(16)Li2NiP trigonal pyramid, and  an edgeedge with one O(13)Li2NiP trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Ni(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Ni(1), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(2)Li2NiC tetrahedra, corners with two equivalent O(12)LiNi2P tetrahedra, and  a cornercorner with one O(20)Li2NiP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(3), one Ni(1), one Ni(3), and one P(1) atom to form distorted OLiNi2P tetrahedra that share  a cornercorner with one O(16)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, and  an edgeedge with one O(2)Li2NiC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Ni(2), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2NiP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Ni(4), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(16)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(13)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(13)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(16)Li2NiP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one Ni(4), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, and  a cornercorner with one O(7)Li2NiP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(13)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Ni(3), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra, and  an edgeedge with one O(20)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(11), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Ni(3), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiNi2P tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid, and  an edgeedge with one O(18)Li2NiP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Ni(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Ni(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Ni(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Ni(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Ni(4), and one C(4) atom. is represented by the CIF file [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   8.358
_cell_length_c   9.930
_cell_angle_alpha   85.340
_cell_angle_beta   89.859
_cell_angle_gamma   89.644
_symmetry_Int_Tables_number   1
_cell_volume   529.289
_cell_formula_units_Z   4
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  0.252  0.902  0.613  1.0
  Li  Li1  1  0.256  0.900  0.120  1.0
  Li  Li2  1  0.498  0.725  0.891  1.0
  Li  Li3  1  0.010  0.725  0.366  1.0
  Li  Li4  1  0.489  0.725  0.364  1.0
  Li  Li5  1  0.745  0.657  0.118  1.0
  Li  Li6  1  0.522  0.278  0.619  1.0
  Li  Li7  1  0.978  0.278  0.619  1.0
  Li  Li8  1  0.528  0.281  0.127  1.0
  Li  Li9  1  0.973  0.280  0.127  1.0
  Li  Li10  1  0.750  0.105  0.889  1.0
  Li  Li11  1  0.749  0.091  0.377  1.0
  Ni  Ni12  1  0.002  0.731  0.885  1.0
  Ni  Ni13  1  0.749  0.666  0.600  1.0
  Ni  Ni14  1  0.250  0.332  0.898  1.0
  Ni  Ni15  1  0.249  0.334  0.396  1.0
  P  P16  1  0.246  0.588  0.640  1.0
  P  P17  1  0.252  0.585  0.136  1.0
  P  P18  1  0.754  0.415  0.856  1.0
  P  P19  1  0.749  0.412  0.361  1.0
  C  C20  1  0.756  0.959  0.651  1.0
  C  C21  1  0.755  0.961  0.145  1.0
  C  C22  1  0.245  0.039  0.853  1.0
  C  C23  1  0.250  0.040  0.352  1.0
  O  O24  1  0.748  0.923  0.527  1.0
  O  O25  1  0.233  0.889  0.821  1.0
  O  O26  1  0.760  0.926  0.020  1.0
  O  O27  1  0.763  0.838  0.745  1.0
  O  O28  1  0.250  0.892  0.322  1.0
  O  O29  1  0.753  0.850  0.244  1.0
  O  O30  1  0.061  0.694  0.585  1.0
  O  O31  1  0.436  0.692  0.595  1.0
  O  O32  1  0.060  0.688  0.084  1.0
  O  O33  1  0.440  0.689  0.088  1.0
  O  O34  1  0.757  0.582  0.912  1.0
  O  O35  1  0.231  0.567  0.800  1.0
  O  O36  1  0.748  0.582  0.413  1.0
  O  O37  1  0.245  0.562  0.294  1.0
  O  O38  1  0.752  0.436  0.698  1.0
  O  O39  1  0.250  0.419  0.589  1.0
  O  O40  1  0.750  0.432  0.205  1.0
  O  O41  1  0.252  0.416  0.083  1.0
  O  O42  1  0.939  0.306  0.907  1.0
  O  O43  1  0.563  0.316  0.909  1.0
  O  O44  1  0.561  0.308  0.415  1.0
  O  O45  1  0.937  0.308  0.416  1.0
  O  O46  1  0.255  0.152  0.757  1.0
  O  O47  1  0.752  0.104  0.685  1.0
  O  O48  1  0.249  0.157  0.257  1.0
  O  O49  1  0.250  0.074  0.976  1.0
  O  O50  1  0.749  0.111  0.174  1.0
  O  O51  1  0.250  0.078  0.476  1.0
[/CIF]
.