The crystal structure described by Li12Cr3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(24), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(22), one O(5), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded to one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-88°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)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 Cr(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-89°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(18), one O(19), and one O(20) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(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(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-88°. In the sixth Li site, Li(6) is bonded to one O(15), one O(16), one O(17), one O(21), and one O(23) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)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 Cr(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-86°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(20), one O(3), and two equivalent O(17) atoms. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(23), and two equivalent O(18) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(11), one O(13), one O(4), and two equivalent O(7) atoms to form distorted CrO6 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, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Cr site, Cr(2) is bonded to one O(15), one O(3), one O(6), one O(9), and two equivalent O(8) atoms to form distorted CrO6 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, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the third Cr site, Cr(3) is bonded to one O(10), one O(16), one O(19), one O(22), and two equivalent O(17) atoms to form distorted CrO6 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, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. Ni(1) is bonded to one O(12), one O(14), one O(21), one O(24), and two equivalent O(18) atoms 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, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. 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(20), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(23), 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(19), one O(2), and one O(22) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(21), one O(24), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), and two equivalent O(7) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-65°. In the second P site, P(2) is bonded to one O(12), one O(16), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-61°. In the third P site, P(3) is bonded to one O(13), one O(9), and two equivalent O(17) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-65°. In the fourth P site, P(4) is bonded to one O(11), one O(15), and two equivalent O(18) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-66°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(8), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and one C(3) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(7), one Cr(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Cr(1), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(4), and one C(4) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(21)Li2NiC trigonal pyramid, corners with two equivalent O(11)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, and  an edgeedge with one O(12)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(4), one Cr(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Cr(1), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(7)Li2CrP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2CrP trigonal pyramid, and  an edgeedge with one O(7)Li2CrP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Cr(2), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li2CrP trigonal pyramid,  an edgeedge with one O(8)Li2CrP trigonal pyramid, and  an edgeedge with one O(9)Li2CrP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Cr(2), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra, corners with two equivalent O(10)Li2CrP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2CrP trigonal pyramids, and edges with two equivalent O(8)Li2CrP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Cr(3), and one P(1) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(9)Li2CrP trigonal pyramids, and  an edgeedge with one O(2)Li3C tetrahedra. In the eleventh O site, O(11) is bonded to two equivalent Li(4), one Cr(1), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra, corners with two equivalent O(12)Li2NiP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2NiP trigonal pyramids, and edges with two equivalent O(7)Li2CrP trigonal pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(4), one Ni(1), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the thirteenth O site, O(13) is bonded to two equivalent Li(5), one Cr(1), and one P(3) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(14)Li2NiP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(20)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(13)Li2CrP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra,  a cornercorner with one O(21)Li2NiC trigonal pyramid, corners with two equivalent O(7)Li2CrP trigonal pyramids, and edges with two equivalent O(18)Li2NiP trigonal pyramids. In the fifteenth O site, O(15) is bonded to two equivalent Li(6), one Cr(2), and one P(4) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(21)Li2NiC trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(23)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to two equivalent Li(6), one Cr(3), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(15)Li2CrP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra, corners with two equivalent O(8)Li2CrP trigonal pyramids,  an edgeedge with one O(21)Li2NiC trigonal pyramid, and edges with two equivalent O(17)Li2CrP trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(17)Li2CrP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(8), one Ni(1), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  an edgeedge with one O(14)Li2NiP trigonal pyramid, and  an edgeedge with one O(18)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Cr(3), and one C(3) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Li(5), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(14)Li2NiP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(13)Li2CrP tetrahedra. In the twenty-first O site, O(21) is bonded to two equivalent Li(6), one Ni(1), and one C(4) atom to form distorted OLi2NiC trigonal pyramids that share  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra, corners with two equivalent O(15)Li2CrP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(16)Li2CrP trigonal pyramid. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Cr(3), and one C(3) atom. In the twenty-third O site, O(23) is bonded to one Li(8), two equivalent Li(6), and one C(2) atom to form OLi3C tetrahedra that share corners with two equivalent O(16)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(21)Li2NiC trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(15)Li2CrP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(4) atom. is represented by the CIF file [CIF]
data_Li12Cr3NiP4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   8.619
_cell_length_c   9.995
_cell_angle_alpha   85.410
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.928
_cell_formula_units_Z   1
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  0.000  0.903  0.613  1.0
  Li  Li1  1  0.000  0.894  0.118  1.0
  Li  Li2  1  0.227  0.727  0.871  1.0
  Li  Li3  1  0.773  0.727  0.871  1.0
  Li  Li4  1  0.229  0.727  0.372  1.0
  Li  Li5  1  0.771  0.727  0.372  1.0
  Li  Li6  1  0.725  0.273  0.625  1.0
  Li  Li7  1  0.275  0.273  0.625  1.0
  Li  Li8  1  0.727  0.272  0.129  1.0
  Li  Li9  1  0.273  0.272  0.129  1.0
  Li  Li10  1  0.500  0.104  0.885  1.0
  Li  Li11  1  0.500  0.105  0.384  1.0
  Cr  Cr12  1  0.500  0.666  0.603  1.0
  Cr  Cr13  1  0.500  0.664  0.107  1.0
  Cr  Cr14  1  0.000  0.332  0.894  1.0
  Ni  Ni15  1  0.000  0.333  0.399  1.0
  P  P16  1  0.000  0.588  0.636  1.0
  P  P17  1  0.000  0.583  0.143  1.0
  P  P18  1  0.500  0.411  0.860  1.0
  P  P19  1  0.500  0.410  0.361  1.0
  C  C20  1  0.500  0.968  0.648  1.0
  C  C21  1  0.500  0.968  0.148  1.0
  C  C22  1  0.000  0.030  0.852  1.0
  C  C23  1  0.000  0.043  0.350  1.0
  O  O24  1  0.500  0.942  0.523  1.0
  O  O25  1  0.000  0.889  0.813  1.0
  O  O26  1  0.500  0.940  0.024  1.0
  O  O27  1  0.500  0.849  0.738  1.0
  O  O28  1  0.000  0.900  0.318  1.0
  O  O29  1  0.500  0.850  0.240  1.0
  O  O30  1  0.187  0.689  0.580  1.0
  O  O31  1  0.813  0.689  0.580  1.0
  O  O32  1  0.186  0.686  0.091  1.0
  O  O33  1  0.814  0.686  0.091  1.0
  O  O34  1  0.500  0.578  0.907  1.0
  O  O35  1  0.000  0.579  0.792  1.0
  O  O36  1  0.500  0.578  0.406  1.0
  O  O37  1  0.000  0.563  0.299  1.0
  O  O38  1  0.500  0.420  0.705  1.0
  O  O39  1  0.000  0.421  0.590  1.0
  O  O40  1  0.500  0.419  0.205  1.0
  O  O41  1  0.000  0.421  0.089  1.0
  O  O42  1  0.313  0.311  0.917  1.0
  O  O43  1  0.687  0.311  0.917  1.0
  O  O44  1  0.688  0.311  0.417  1.0
  O  O45  1  0.312  0.311  0.417  1.0
  O  O46  1  0.000  0.148  0.762  1.0
  O  O47  1  0.500  0.109  0.686  1.0
  O  O48  1  0.000  0.159  0.257  1.0
  O  O49  1  0.000  0.055  0.977  1.0
  O  O50  1  0.500  0.109  0.185  1.0
  O  O51  1  0.000  0.077  0.474  1.0
[/CIF]
.
The crystal structure described by Li12Cr3NiP4(CO7)4 crystallizes in the monoclinic Pm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(24), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(22), one O(5), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded to one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-88°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)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 Cr(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-89°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(18), one O(19), and one O(20) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(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(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-88°. In the sixth Li site, Li(6) is bonded to one O(15), one O(16), one O(17), one O(21), and one O(23) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)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 Cr(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-86°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(20), one O(3), and two equivalent O(17) atoms. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(1), one O(23), and two equivalent O(18) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(11), one O(13), one O(4), and two equivalent O(7) atoms to form distorted CrO6 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, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Cr site, Cr(2) is bonded to one O(15), one O(3), one O(6), one O(9), and two equivalent O(8) atoms to form distorted CrO6 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, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the third Cr site, Cr(3) is bonded to one O(10), one O(16), one O(19), one O(22), and two equivalent O(17) atoms to form distorted CrO6 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, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. Ni(1) is bonded to one O(12), one O(14), one O(21), one O(24), and two equivalent O(18) atoms 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, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. 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(20), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(23), 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(19), one O(2), and one O(22) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(21), one O(24), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), and two equivalent O(7) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-65°. In the second P site, P(2) is bonded to one O(12), one O(16), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-61°. In the third P site, P(3) is bonded to one O(13), one O(9), and two equivalent O(17) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-65°. In the fourth P site, P(4) is bonded to one O(11), one O(15), and two equivalent O(18) atoms to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-66°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(8), one Cr(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and one C(3) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(7), one Cr(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Cr(1), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(4), and one C(4) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(21)Li2NiC trigonal pyramid, corners with two equivalent O(11)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, and  an edgeedge with one O(12)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(4), one Cr(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Cr(1), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(7)Li2CrP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2CrP trigonal pyramid, and  an edgeedge with one O(7)Li2CrP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Cr(2), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li2CrP trigonal pyramid,  an edgeedge with one O(8)Li2CrP trigonal pyramid, and  an edgeedge with one O(9)Li2CrP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Cr(2), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra, corners with two equivalent O(10)Li2CrP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2CrP trigonal pyramids, and edges with two equivalent O(8)Li2CrP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Cr(3), and one P(1) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(9)Li2CrP trigonal pyramids, and  an edgeedge with one O(2)Li3C tetrahedra. In the eleventh O site, O(11) is bonded to two equivalent Li(4), one Cr(1), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra, corners with two equivalent O(12)Li2NiP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2NiP trigonal pyramids, and edges with two equivalent O(7)Li2CrP trigonal pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(4), one Ni(1), and one P(2) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the thirteenth O site, O(13) is bonded to two equivalent Li(5), one Cr(1), and one P(3) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(7)Li2CrP trigonal pyramids, corners with two equivalent O(14)Li2NiP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(20)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(13)Li2CrP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra,  a cornercorner with one O(21)Li2NiC trigonal pyramid, corners with two equivalent O(7)Li2CrP trigonal pyramids, and edges with two equivalent O(18)Li2NiP trigonal pyramids. In the fifteenth O site, O(15) is bonded to two equivalent Li(6), one Cr(2), and one P(4) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(8)Li2CrP trigonal pyramids, corners with two equivalent O(21)Li2NiC trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(23)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to two equivalent Li(6), one Cr(3), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(15)Li2CrP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra, corners with two equivalent O(8)Li2CrP trigonal pyramids,  an edgeedge with one O(21)Li2NiC trigonal pyramid, and edges with two equivalent O(17)Li2CrP trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(10)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2CrP trigonal pyramid,  a cornercorner with one O(9)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(17)Li2CrP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(8), one Ni(1), and one P(4) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2CrP tetrahedra,  a cornercorner with one O(15)Li2CrP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(11)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2NiC trigonal pyramid,  a cornercorner with one O(18)Li2NiP trigonal pyramid,  an edgeedge with one O(14)Li2NiP trigonal pyramid, and  an edgeedge with one O(18)Li2NiP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(5), one Cr(3), and one C(3) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Li(5), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(14)Li2NiP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(13)Li2CrP tetrahedra. In the twenty-first O site, O(21) is bonded to two equivalent Li(6), one Ni(1), and one C(4) atom to form distorted OLi2NiC trigonal pyramids that share  a cornercorner with one O(12)Li2NiP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra, corners with two equivalent O(15)Li2CrP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(16)Li2CrP trigonal pyramid. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Cr(3), and one C(3) atom. In the twenty-third O site, O(23) is bonded to one Li(8), two equivalent Li(6), and one C(2) atom to form OLi3C tetrahedra that share corners with two equivalent O(16)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2CrP trigonal pyramids, corners with two equivalent O(21)Li2NiC trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(15)Li2CrP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(4) atom. is represented by the CIF file [CIF]
data_Li12Cr3NiP4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   8.619
_cell_length_c   9.995
_cell_angle_alpha   85.410
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.928
_cell_formula_units_Z   1
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  0.000  0.903  0.613  1.0
  Li  Li1  1  0.000  0.894  0.118  1.0
  Li  Li2  1  0.227  0.727  0.871  1.0
  Li  Li3  1  0.773  0.727  0.871  1.0
  Li  Li4  1  0.229  0.727  0.372  1.0
  Li  Li5  1  0.771  0.727  0.372  1.0
  Li  Li6  1  0.725  0.273  0.625  1.0
  Li  Li7  1  0.275  0.273  0.625  1.0
  Li  Li8  1  0.727  0.272  0.129  1.0
  Li  Li9  1  0.273  0.272  0.129  1.0
  Li  Li10  1  0.500  0.104  0.885  1.0
  Li  Li11  1  0.500  0.105  0.384  1.0
  Cr  Cr12  1  0.500  0.666  0.603  1.0
  Cr  Cr13  1  0.500  0.664  0.107  1.0
  Cr  Cr14  1  0.000  0.332  0.894  1.0
  Ni  Ni15  1  0.000  0.333  0.399  1.0
  P  P16  1  0.000  0.588  0.636  1.0
  P  P17  1  0.000  0.583  0.143  1.0
  P  P18  1  0.500  0.411  0.860  1.0
  P  P19  1  0.500  0.410  0.361  1.0
  C  C20  1  0.500  0.968  0.648  1.0
  C  C21  1  0.500  0.968  0.148  1.0
  C  C22  1  0.000  0.030  0.852  1.0
  C  C23  1  0.000  0.043  0.350  1.0
  O  O24  1  0.500  0.942  0.523  1.0
  O  O25  1  0.000  0.889  0.813  1.0
  O  O26  1  0.500  0.940  0.024  1.0
  O  O27  1  0.500  0.849  0.738  1.0
  O  O28  1  0.000  0.900  0.318  1.0
  O  O29  1  0.500  0.850  0.240  1.0
  O  O30  1  0.187  0.689  0.580  1.0
  O  O31  1  0.813  0.689  0.580  1.0
  O  O32  1  0.186  0.686  0.091  1.0
  O  O33  1  0.814  0.686  0.091  1.0
  O  O34  1  0.500  0.578  0.907  1.0
  O  O35  1  0.000  0.579  0.792  1.0
  O  O36  1  0.500  0.578  0.406  1.0
  O  O37  1  0.000  0.563  0.299  1.0
  O  O38  1  0.500  0.420  0.705  1.0
  O  O39  1  0.000  0.421  0.590  1.0
  O  O40  1  0.500  0.419  0.205  1.0
  O  O41  1  0.000  0.421  0.089  1.0
  O  O42  1  0.313  0.311  0.917  1.0
  O  O43  1  0.687  0.311  0.917  1.0
  O  O44  1  0.688  0.311  0.417  1.0
  O  O45  1  0.312  0.311  0.417  1.0
  O  O46  1  0.000  0.148  0.762  1.0
  O  O47  1  0.500  0.109  0.686  1.0
  O  O48  1  0.000  0.159  0.257  1.0
  O  O49  1  0.000  0.055  0.977  1.0
  O  O50  1  0.500  0.109  0.185  1.0
  O  O51  1  0.000  0.077  0.474  1.0
[/CIF]
.