The crystal structure 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(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-87°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) 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(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-84°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(16), one O(17), one O(22), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 88°. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) 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, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-87°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-84°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) 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, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. 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(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(3), one O(6), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. In the second Ni site, Ni(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) 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(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) 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(4)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 Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) 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(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)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(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) 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(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-62°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) 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(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-59°. 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(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-60°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) 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 Ni(1)O5 trigonal bipyramid, corners with two equivalent Li(10)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one Ni(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Ni(1), and one C(4) atom to form distorted OLi2NiC tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid, corners with two equivalent O(9)Li2NiP trigonal pyramids, and  an edgeedge with one O(14)LiNi2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid, corners with two equivalent O(7)Li2NiP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2NiP tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(5), one Li(6), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Ni(2), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2NiP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Ni(1), and one P(1) atom. In the ninth O site, O(9) 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(15)Li2NiP tetrahedra, corners with two equivalent O(3)Li2NiC tetrahedra, corners with two equivalent O(14)LiNi2P tetrahedra,  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(11)Li2NiP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  an edgeedge with one O(12)Li2NiP trigonal pyramid, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Ni(2), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(3)Li2NiC tetrahedra,  a cornercorner with one O(13)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  an edgeedge with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(9)Li2NiP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Ni(1), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(3)Li2NiC tetrahedra,  a cornercorner with one O(13)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one Ni(4), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  a cornercorner with one O(21)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, corners with two equivalent O(7)Li2NiP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one Ni(1), one Ni(3), and one P(1) atom to form distorted OLiNi2P tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2NiP trigonal pyramids, corners with two equivalent O(9)Li2NiP trigonal pyramids, and  an edgeedge with one O(3)Li2NiC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, corners with two equivalent O(19)Li2NiP trigonal pyramids, corners with two equivalent O(20)Li2NiP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2NiP trigonal pyramids, corners with two equivalent O(21)Li2NiP trigonal pyramids, corners with two equivalent O(22)Li2NiP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(7), one Li(8), one Ni(3), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(14)LiNi2P tetrahedra,  a cornercorner with one O(9)Li2NiP trigonal pyramid,  an edgeedge with one O(20)Li2NiP trigonal pyramid, and  an edgeedge with one O(22)Li2NiP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Ni(4), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2NiP trigonal pyramid, and  an edgeedge with one O(21)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Ni(4), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(21)Li2NiP trigonal pyramid,  an edgeedge with one O(18)Li2NiP trigonal pyramid, and  an edgeedge with one O(20)Li2NiP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Ni(3), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid,  an edgeedge with one O(17)Li2NiP trigonal pyramid, and  an edgeedge with one O(19)Li2NiP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Ni(4), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  an edgeedge with one O(18)Li2NiP trigonal pyramid, and  an edgeedge with one O(22)Li2NiP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Ni(3), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  an edgeedge with one O(17)Li2NiP trigonal pyramid, and  an edgeedge with one O(21)Li2NiP trigonal pyramid. 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(4) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid, corners with two equivalent O(21)Li2NiP trigonal pyramids, corners with two equivalent O(22)Li2NiP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Ni(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Ni(4), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.945
_cell_length_b   8.350
_cell_length_c   12.836
_cell_angle_alpha   90.413
_cell_angle_beta   90.100
_cell_angle_gamma   94.798
_symmetry_Int_Tables_number   1
_cell_volume   528.156
_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  0.235  0.097  0.124  1.0
  Li  Li1  1  0.231  0.101  0.629  1.0
  Li  Li2  1  0.754  0.279  0.513  1.0
  Li  Li3  1  0.751  0.273  0.247  1.0
  Li  Li4  1  0.766  0.280  0.741  1.0
  Li  Li5  1  0.219  0.348  0.869  1.0
  Li  Li6  1  0.244  0.719  0.982  1.0
  Li  Li7  1  0.246  0.721  0.263  1.0
  Li  Li8  1  0.249  0.724  0.494  1.0
  Li  Li9  1  0.246  0.720  0.762  1.0
  Li  Li10  1  0.766  0.901  0.378  1.0
  Li  Li11  1  0.767  0.901  0.871  1.0
  Ni  Ni12  1  0.752  0.266  0.996  1.0
  Ni  Ni13  1  0.209  0.333  0.376  1.0
  Ni  Ni14  1  0.794  0.667  0.124  1.0
  Ni  Ni15  1  0.793  0.666  0.625  1.0
  P  P16  1  0.272  0.413  0.124  1.0
  P  P17  1  0.277  0.413  0.625  1.0
  P  P18  1  0.721  0.585  0.374  1.0
  P  P19  1  0.715  0.587  0.877  1.0
  C  C20  1  0.297  0.039  0.373  1.0
  C  C21  1  0.296  0.041  0.883  1.0
  C  C22  1  0.703  0.959  0.625  1.0
  C  C23  1  0.706  0.961  0.123  1.0
  O  O24  1  0.047  0.073  0.881  1.0
  O  O25  1  0.049  0.077  0.373  1.0
  O  O26  1  0.646  0.111  0.118  1.0
  O  O27  1  0.640  0.107  0.625  1.0
  O  O28  1  0.489  0.156  0.372  1.0
  O  O29  1  0.490  0.157  0.890  1.0
  O  O30  1  0.175  0.308  0.530  1.0
  O  O31  1  0.152  0.309  0.032  1.0
  O  O32  1  0.185  0.309  0.220  1.0
  O  O33  1  0.179  0.310  0.719  1.0
  O  O34  1  0.830  0.418  0.374  1.0
  O  O35  1  0.823  0.419  0.876  1.0
  O  O36  1  0.594  0.438  0.624  1.0
  O  O37  1  0.591  0.431  0.114  1.0
  O  O38  1  0.405  0.562  0.374  1.0
  O  O39  1  0.402  0.571  0.877  1.0
  O  O40  1  0.174  0.583  0.128  1.0
  O  O41  1  0.168  0.581  0.624  1.0
  O  O42  1  0.824  0.692  0.468  1.0
  O  O43  1  0.822  0.690  0.280  1.0
  O  O44  1  0.828  0.688  0.783  1.0
  O  O45  1  0.827  0.693  0.970  1.0
  O  O46  1  0.513  0.848  0.127  1.0
  O  O47  1  0.514  0.841  0.624  1.0
  O  O48  1  0.358  0.892  0.375  1.0
  O  O49  1  0.362  0.894  0.874  1.0
  O  O50  1  0.953  0.925  0.125  1.0
  O  O51  1  0.953  0.923  0.625  1.0
[/CIF]
.
The crystal structure 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(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-87°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) 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(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 71-84°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(16), one O(17), one O(22), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 88°. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) 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, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-87°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-84°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) 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, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. 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(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(3), one O(6), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. In the second Ni site, Ni(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) 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(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) 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(4)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 Ni(1)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) 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(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)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(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) 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(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-62°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) 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(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-59°. 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(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-60°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) 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 Ni(1)O5 trigonal bipyramid, corners with two equivalent Li(10)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one Ni(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Ni(1), and one C(4) atom to form distorted OLi2NiC tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid, corners with two equivalent O(9)Li2NiP trigonal pyramids, and  an edgeedge with one O(14)LiNi2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid, corners with two equivalent O(7)Li2NiP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2NiP tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(5), one Li(6), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Ni(2), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2NiP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Ni(1), and one P(1) atom. In the ninth O site, O(9) 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(15)Li2NiP tetrahedra, corners with two equivalent O(3)Li2NiC tetrahedra, corners with two equivalent O(14)LiNi2P tetrahedra,  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(11)Li2NiP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  an edgeedge with one O(12)Li2NiP trigonal pyramid, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Ni(2), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(3)Li2NiC tetrahedra,  a cornercorner with one O(13)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  an edgeedge with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(9)Li2NiP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Ni(1), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(3)Li2NiC tetrahedra,  a cornercorner with one O(13)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one Ni(4), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  a cornercorner with one O(21)Li2NiP trigonal pyramid, corners with two equivalent O(18)Li2NiP trigonal pyramids, corners with two equivalent O(7)Li2NiP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one Ni(1), one Ni(3), and one P(1) atom to form distorted OLiNi2P tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2NiP trigonal pyramids, corners with two equivalent O(9)Li2NiP trigonal pyramids, and  an edgeedge with one O(3)Li2NiC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2NiP trigonal pyramids, corners with two equivalent O(19)Li2NiP trigonal pyramids, corners with two equivalent O(20)Li2NiP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2NiP trigonal pyramids, corners with two equivalent O(21)Li2NiP trigonal pyramids, corners with two equivalent O(22)Li2NiP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(7), one Li(8), one Ni(3), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(14)LiNi2P tetrahedra,  a cornercorner with one O(9)Li2NiP trigonal pyramid,  an edgeedge with one O(20)Li2NiP trigonal pyramid, and  an edgeedge with one O(22)Li2NiP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Ni(4), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(15)Li2NiP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2NiP tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2NiP trigonal pyramid, and  an edgeedge with one O(21)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Ni(4), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(21)Li2NiP trigonal pyramid,  an edgeedge with one O(18)Li2NiP trigonal pyramid, and  an edgeedge with one O(20)Li2NiP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Ni(3), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(15)Li2NiP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(22)Li2NiP trigonal pyramid,  an edgeedge with one O(17)Li2NiP trigonal pyramid, and  an edgeedge with one O(19)Li2NiP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Ni(4), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(19)Li2NiP trigonal pyramid,  an edgeedge with one O(18)Li2NiP trigonal pyramid, and  an edgeedge with one O(22)Li2NiP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Ni(3), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)LiNi2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(20)Li2NiP trigonal pyramid,  an edgeedge with one O(17)Li2NiP trigonal pyramid, and  an edgeedge with one O(21)Li2NiP trigonal pyramid. 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(4) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(17)Li2NiP trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid, corners with two equivalent O(21)Li2NiP trigonal pyramids, corners with two equivalent O(22)Li2NiP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Ni(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Ni(4), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.945
_cell_length_b   8.350
_cell_length_c   12.836
_cell_angle_alpha   90.413
_cell_angle_beta   90.100
_cell_angle_gamma   94.798
_symmetry_Int_Tables_number   1
_cell_volume   528.156
_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  0.235  0.097  0.124  1.0
  Li  Li1  1  0.231  0.101  0.629  1.0
  Li  Li2  1  0.754  0.279  0.513  1.0
  Li  Li3  1  0.751  0.273  0.247  1.0
  Li  Li4  1  0.766  0.280  0.741  1.0
  Li  Li5  1  0.219  0.348  0.869  1.0
  Li  Li6  1  0.244  0.719  0.982  1.0
  Li  Li7  1  0.246  0.721  0.263  1.0
  Li  Li8  1  0.249  0.724  0.494  1.0
  Li  Li9  1  0.246  0.720  0.762  1.0
  Li  Li10  1  0.766  0.901  0.378  1.0
  Li  Li11  1  0.767  0.901  0.871  1.0
  Ni  Ni12  1  0.752  0.266  0.996  1.0
  Ni  Ni13  1  0.209  0.333  0.376  1.0
  Ni  Ni14  1  0.794  0.667  0.124  1.0
  Ni  Ni15  1  0.793  0.666  0.625  1.0
  P  P16  1  0.272  0.413  0.124  1.0
  P  P17  1  0.277  0.413  0.625  1.0
  P  P18  1  0.721  0.585  0.374  1.0
  P  P19  1  0.715  0.587  0.877  1.0
  C  C20  1  0.297  0.039  0.373  1.0
  C  C21  1  0.296  0.041  0.883  1.0
  C  C22  1  0.703  0.959  0.625  1.0
  C  C23  1  0.706  0.961  0.123  1.0
  O  O24  1  0.047  0.073  0.881  1.0
  O  O25  1  0.049  0.077  0.373  1.0
  O  O26  1  0.646  0.111  0.118  1.0
  O  O27  1  0.640  0.107  0.625  1.0
  O  O28  1  0.489  0.156  0.372  1.0
  O  O29  1  0.490  0.157  0.890  1.0
  O  O30  1  0.175  0.308  0.530  1.0
  O  O31  1  0.152  0.309  0.032  1.0
  O  O32  1  0.185  0.309  0.220  1.0
  O  O33  1  0.179  0.310  0.719  1.0
  O  O34  1  0.830  0.418  0.374  1.0
  O  O35  1  0.823  0.419  0.876  1.0
  O  O36  1  0.594  0.438  0.624  1.0
  O  O37  1  0.591  0.431  0.114  1.0
  O  O38  1  0.405  0.562  0.374  1.0
  O  O39  1  0.402  0.571  0.877  1.0
  O  O40  1  0.174  0.583  0.128  1.0
  O  O41  1  0.168  0.581  0.624  1.0
  O  O42  1  0.824  0.692  0.468  1.0
  O  O43  1  0.822  0.690  0.280  1.0
  O  O44  1  0.828  0.688  0.783  1.0
  O  O45  1  0.827  0.693  0.970  1.0
  O  O46  1  0.513  0.848  0.127  1.0
  O  O47  1  0.514  0.841  0.624  1.0
  O  O48  1  0.358  0.892  0.375  1.0
  O  O49  1  0.362  0.894  0.874  1.0
  O  O50  1  0.953  0.925  0.125  1.0
  O  O51  1  0.953  0.923  0.625  1.0
[/CIF]
.