The structure described by Li12Co3NiP4(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 Co(1)O6 octahedra,  a cornercorner with one Co(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 Co(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-86°. 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 Co(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 Co(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-86°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(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 67-86°. 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 Co(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 Co(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. 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 Co sites. In the first Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(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 44-61°. 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 Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(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 43-60°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(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 44-61°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(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 45-61°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(8), one Co(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 edge and corner-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(7), one Co(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Co(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 OLi3C tetrahedra that share corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP trigonal pyramids, and  an edgeedge with one O(12)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Co(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Co(1), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(13)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2CoP trigonal pyramid, and  an edgeedge with one O(7)Li2CoP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Co(2), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(8)Li2CoP trigonal pyramid,  an edgeedge with one O(8)Li2CoP trigonal pyramid, and  an edgeedge with one O(9)Li2CoP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Co(2), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(10)Li2CoP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2CoP trigonal pyramids, and edges with two equivalent O(8)Li2CoP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Co(3), and one P(1) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(16)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP trigonal pyramids, corners with two equivalent O(9)Li2CoP 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 Co(1), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP 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 Co(1), and one P(3) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(13)Li2CoP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra, corners with two equivalent O(7)Li2CoP 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 Co(2), and one P(4) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(16)Li2CoP trigonal pyramids, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP 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 Co(3), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra, corners with two equivalent O(8)Li2CoP trigonal pyramids, and edges with two equivalent O(17)Li2CoP trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Co(3), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(16)Li2CoP trigonal pyramid, and  an edgeedge with one O(17)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP 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 Co(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)Li2CoP 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)Li2CoP tetrahedra. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Ni(1), and one C(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Co(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)Li2CoP trigonal pyramids, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(15)Li2CoP 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 card [CIF]
data_Li12Co3NiP4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   8.400
_cell_length_c   9.986
_cell_angle_alpha   85.013
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.824
_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  0.617  1.0
  Li  Li1  1  0.000  0.902  0.117  1.0
  Li  Li2  1  0.229  0.723  0.875  1.0
  Li  Li3  1  0.771  0.723  0.875  1.0
  Li  Li4  1  0.230  0.723  0.376  1.0
  Li  Li5  1  0.770  0.723  0.376  1.0
  Li  Li6  1  0.729  0.277  0.623  1.0
  Li  Li7  1  0.271  0.277  0.623  1.0
  Li  Li8  1  0.729  0.277  0.125  1.0
  Li  Li9  1  0.271  0.277  0.125  1.0
  Li  Li10  1  0.500  0.098  0.883  1.0
  Li  Li11  1  0.500  0.098  0.383  1.0
  Co  Co12  1  0.500  0.668  0.605  1.0
  Co  Co13  1  0.500  0.668  0.105  1.0
  Co  Co14  1  0.000  0.331  0.895  1.0
  Ni  Ni15  1  0.000  0.332  0.397  1.0
  P  P16  1  0.000  0.586  0.638  1.0
  P  P17  1  0.000  0.585  0.140  1.0
  P  P18  1  0.500  0.413  0.860  1.0
  P  P19  1  0.500  0.413  0.361  1.0
  C  C20  1  0.500  0.963  0.649  1.0
  C  C21  1  0.500  0.963  0.149  1.0
  C  C22  1  0.000  0.037  0.851  1.0
  C  C23  1  0.000  0.040  0.351  1.0
  O  O24  1  0.500  0.927  0.526  1.0
  O  O25  1  0.000  0.890  0.820  1.0
  O  O26  1  0.500  0.927  0.026  1.0
  O  O27  1  0.500  0.845  0.744  1.0
  O  O28  1  0.000  0.893  0.320  1.0
  O  O29  1  0.500  0.846  0.244  1.0
  O  O30  1  0.187  0.692  0.587  1.0
  O  O31  1  0.813  0.692  0.587  1.0
  O  O32  1  0.188  0.691  0.089  1.0
  O  O33  1  0.812  0.691  0.089  1.0
  O  O34  1  0.500  0.580  0.914  1.0
  O  O35  1  0.000  0.565  0.795  1.0
  O  O36  1  0.500  0.580  0.414  1.0
  O  O37  1  0.000  0.563  0.297  1.0
  O  O38  1  0.500  0.434  0.704  1.0
  O  O39  1  0.000  0.419  0.585  1.0
  O  O40  1  0.500  0.434  0.203  1.0
  O  O41  1  0.000  0.420  0.085  1.0
  O  O42  1  0.313  0.308  0.912  1.0
  O  O43  1  0.687  0.308  0.912  1.0
  O  O44  1  0.687  0.308  0.413  1.0
  O  O45  1  0.313  0.308  0.413  1.0
  O  O46  1  0.000  0.154  0.756  1.0
  O  O47  1  0.500  0.109  0.680  1.0
  O  O48  1  0.000  0.157  0.256  1.0
  O  O49  1  0.000  0.072  0.974  1.0
  O  O50  1  0.500  0.110  0.180  1.0
  O  O51  1  0.000  0.076  0.475  1.0
[/CIF]
.
The structure described by Li12Co3NiP4(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 Co(1)O6 octahedra,  a cornercorner with one Co(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 Co(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-86°. 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 Co(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 Co(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-86°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(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 67-86°. 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 Co(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 Co(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. 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 Co sites. In the first Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(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 44-61°. 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 Co(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Co(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 43-60°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(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 44-61°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(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 45-61°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(8), one Co(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 edge and corner-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(7), one Co(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Co(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 OLi3C tetrahedra that share corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP trigonal pyramids, and  an edgeedge with one O(12)Li2NiP tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Co(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Co(1), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(13)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid,  an edgeedge with one O(11)Li2CoP trigonal pyramid, and  an edgeedge with one O(7)Li2CoP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Co(2), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(8)Li2CoP trigonal pyramid,  an edgeedge with one O(8)Li2CoP trigonal pyramid, and  an edgeedge with one O(9)Li2CoP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Co(2), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(10)Li2CoP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2CoP trigonal pyramids, and edges with two equivalent O(8)Li2CoP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Co(3), and one P(1) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(16)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP trigonal pyramids, corners with two equivalent O(9)Li2CoP 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 Co(1), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(14)Li2NiP trigonal pyramid, corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP 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 Co(1), and one P(3) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(13)Li2CoP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra, corners with two equivalent O(7)Li2CoP 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 Co(2), and one P(4) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(16)Li2CoP trigonal pyramids, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(8)Li2CoP 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 Co(3), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(12)Li2NiP tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(23)Li3C tetrahedra, corners with two equivalent O(8)Li2CoP trigonal pyramids, and edges with two equivalent O(17)Li2CoP trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Co(3), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(10)Li2CoP tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(16)Li2CoP trigonal pyramid, and  an edgeedge with one O(17)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(15)Li2CoP 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)Li2CoP 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 Co(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)Li2CoP 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)Li2CoP tetrahedra. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Ni(1), and one C(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Co(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)Li2CoP trigonal pyramids, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(18)Li2NiP trigonal pyramids, and  an edgeedge with one O(15)Li2CoP 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 card [CIF]
data_Li12Co3NiP4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   8.400
_cell_length_c   9.986
_cell_angle_alpha   85.013
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.824
_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  0.617  1.0
  Li  Li1  1  0.000  0.902  0.117  1.0
  Li  Li2  1  0.229  0.723  0.875  1.0
  Li  Li3  1  0.771  0.723  0.875  1.0
  Li  Li4  1  0.230  0.723  0.376  1.0
  Li  Li5  1  0.770  0.723  0.376  1.0
  Li  Li6  1  0.729  0.277  0.623  1.0
  Li  Li7  1  0.271  0.277  0.623  1.0
  Li  Li8  1  0.729  0.277  0.125  1.0
  Li  Li9  1  0.271  0.277  0.125  1.0
  Li  Li10  1  0.500  0.098  0.883  1.0
  Li  Li11  1  0.500  0.098  0.383  1.0
  Co  Co12  1  0.500  0.668  0.605  1.0
  Co  Co13  1  0.500  0.668  0.105  1.0
  Co  Co14  1  0.000  0.331  0.895  1.0
  Ni  Ni15  1  0.000  0.332  0.397  1.0
  P  P16  1  0.000  0.586  0.638  1.0
  P  P17  1  0.000  0.585  0.140  1.0
  P  P18  1  0.500  0.413  0.860  1.0
  P  P19  1  0.500  0.413  0.361  1.0
  C  C20  1  0.500  0.963  0.649  1.0
  C  C21  1  0.500  0.963  0.149  1.0
  C  C22  1  0.000  0.037  0.851  1.0
  C  C23  1  0.000  0.040  0.351  1.0
  O  O24  1  0.500  0.927  0.526  1.0
  O  O25  1  0.000  0.890  0.820  1.0
  O  O26  1  0.500  0.927  0.026  1.0
  O  O27  1  0.500  0.845  0.744  1.0
  O  O28  1  0.000  0.893  0.320  1.0
  O  O29  1  0.500  0.846  0.244  1.0
  O  O30  1  0.187  0.692  0.587  1.0
  O  O31  1  0.813  0.692  0.587  1.0
  O  O32  1  0.188  0.691  0.089  1.0
  O  O33  1  0.812  0.691  0.089  1.0
  O  O34  1  0.500  0.580  0.914  1.0
  O  O35  1  0.000  0.565  0.795  1.0
  O  O36  1  0.500  0.580  0.414  1.0
  O  O37  1  0.000  0.563  0.297  1.0
  O  O38  1  0.500  0.434  0.704  1.0
  O  O39  1  0.000  0.419  0.585  1.0
  O  O40  1  0.500  0.434  0.203  1.0
  O  O41  1  0.000  0.420  0.085  1.0
  O  O42  1  0.313  0.308  0.912  1.0
  O  O43  1  0.687  0.308  0.912  1.0
  O  O44  1  0.687  0.308  0.413  1.0
  O  O45  1  0.313  0.308  0.413  1.0
  O  O46  1  0.000  0.154  0.756  1.0
  O  O47  1  0.500  0.109  0.680  1.0
  O  O48  1  0.000  0.157  0.256  1.0
  O  O49  1  0.000  0.072  0.974  1.0
  O  O50  1  0.500  0.110  0.180  1.0
  O  O51  1  0.000  0.076  0.475  1.0
[/CIF]
.