The crystal structure described by Li12CrFe3P4(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 Fe(1)O6 octahedra,  a cornercorner with one Fe(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 Fe(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. 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(1)O6 octahedra,  a cornercorner with one Fe(2)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 Fe(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(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 Cr(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 65-89°. 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(1)O6 octahedra,  a cornercorner with one Fe(2)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 Fe(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 65-89°. 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 5-coordinate geometry to one O(1), one O(23), one O(6), and two equivalent O(18) atoms. Cr(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 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(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 three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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. 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(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(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 46-64°. 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(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(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 47-66°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(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 46-64°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Cr(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 46-64°. 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 Fe(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 Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Li(3), one Fe(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)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, and  an edgeedge with one O(12)Li2CrP tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(8), two equivalent Li(4), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(14)Li2CrP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  an edgeedge with one O(11)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(8)Li2FeP trigonal pyramid,  an edgeedge with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Fe(2), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(10)Li2FeP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2FeP trigonal pyramids, and edges with two equivalent O(8)Li2FeP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(14)Li2CrP trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, corners with two equivalent O(9)Li2FeP 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 Fe(1), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(12)Li2CrP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2CrP trigonal pyramids, and edges with two equivalent O(7)Li2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(4), one Cr(1), and one P(2) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(14)Li2CrP trigonal pyramid, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP 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 Fe(1), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(14)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP 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 Cr(1), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra, corners with two equivalent O(7)Li2FeP trigonal pyramids, and edges with two equivalent O(18)Li2CrP trigonal pyramids. In the fifteenth O site, O(15) is bonded to two equivalent Li(6), one Fe(2), and one P(4) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, and  an edgeedge with one O(23)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Fe(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(17)Li2FeP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(8), one Cr(1), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  an edgeedge with one O(14)Li2CrP trigonal pyramid, and  an edgeedge with one O(18)Li2CrP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to two equivalent Li(5), one Fe(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(14)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the twenty-first O site, O(21) is bonded in a 1-coordinate geometry to two equivalent Li(6), one Cr(1), and one C(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(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(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, and  an edgeedge with one O(15)Li2FeP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Cr(1), and one C(4) atom. is represented by the CIF card [CIF]
data_Li12CrFe3P4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.502
_cell_length_b   8.555
_cell_length_c   9.981
_cell_angle_alpha   85.268
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.351
_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  0.905  0.620  1.0
  Li  Li1  1  0.000  0.906  0.120  1.0
  Li  Li2  1  0.225  0.725  0.877  1.0
  Li  Li3  1  0.775  0.725  0.877  1.0
  Li  Li4  1  0.225  0.726  0.376  1.0
  Li  Li5  1  0.775  0.726  0.376  1.0
  Li  Li6  1  0.726  0.274  0.625  1.0
  Li  Li7  1  0.274  0.274  0.625  1.0
  Li  Li8  1  0.726  0.274  0.123  1.0
  Li  Li9  1  0.274  0.274  0.123  1.0
  Li  Li10  1  0.500  0.094  0.880  1.0
  Li  Li11  1  0.500  0.093  0.380  1.0
  Cr  Cr12  1  0.000  0.335  0.392  1.0
  Fe  Fe13  1  0.500  0.665  0.607  1.0
  Fe  Fe14  1  0.500  0.665  0.107  1.0
  Fe  Fe15  1  0.000  0.335  0.894  1.0
  P  P16  1  0.000  0.588  0.641  1.0
  P  P17  1  0.000  0.590  0.140  1.0
  P  P18  1  0.500  0.412  0.859  1.0
  P  P19  1  0.500  0.413  0.359  1.0
  C  C20  1  0.500  0.966  0.648  1.0
  C  C21  1  0.500  0.966  0.148  1.0
  C  C22  1  0.000  0.036  0.852  1.0
  C  C23  1  0.000  0.032  0.353  1.0
  O  O24  1  0.500  0.929  0.525  1.0
  O  O25  1  0.000  0.890  0.822  1.0
  O  O26  1  0.500  0.929  0.025  1.0
  O  O27  1  0.500  0.853  0.745  1.0
  O  O28  1  0.000  0.888  0.320  1.0
  O  O29  1  0.500  0.853  0.245  1.0
  O  O30  1  0.187  0.689  0.587  1.0
  O  O31  1  0.813  0.689  0.587  1.0
  O  O32  1  0.187  0.690  0.085  1.0
  O  O33  1  0.813  0.690  0.085  1.0
  O  O34  1  0.500  0.578  0.909  1.0
  O  O35  1  0.000  0.573  0.798  1.0
  O  O36  1  0.500  0.578  0.409  1.0
  O  O37  1  0.000  0.579  0.296  1.0
  O  O38  1  0.500  0.427  0.702  1.0
  O  O39  1  0.000  0.422  0.592  1.0
  O  O40  1  0.500  0.428  0.202  1.0
  O  O41  1  0.000  0.423  0.092  1.0
  O  O42  1  0.313  0.311  0.913  1.0
  O  O43  1  0.687  0.311  0.913  1.0
  O  O44  1  0.686  0.311  0.412  1.0
  O  O45  1  0.314  0.311  0.412  1.0
  O  O46  1  0.000  0.148  0.756  1.0
  O  O47  1  0.500  0.110  0.678  1.0
  O  O48  1  0.000  0.147  0.258  1.0
  O  O49  1  0.000  0.071  0.975  1.0
  O  O50  1  0.500  0.111  0.178  1.0
  O  O51  1  0.000  0.064  0.477  1.0
[/CIF]
.
The crystal structure described by Li12CrFe3P4(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 Fe(1)O6 octahedra,  a cornercorner with one Fe(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 Fe(2)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. 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(1)O6 octahedra,  a cornercorner with one Fe(2)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 Fe(1)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(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 Cr(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 65-89°. 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(1)O6 octahedra,  a cornercorner with one Fe(2)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 Fe(3)O6 octahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 65-89°. 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 5-coordinate geometry to one O(1), one O(23), one O(6), and two equivalent O(18) atoms. Cr(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 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(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 three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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. 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(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(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 46-64°. 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(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(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 47-66°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(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 46-64°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Cr(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 46-64°. 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 Fe(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 Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Li(3), one Fe(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)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, and  an edgeedge with one O(12)Li2CrP tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(8), two equivalent Li(4), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(14)Li2CrP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  an edgeedge with one O(11)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(8)Li2FeP trigonal pyramid,  an edgeedge with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Fe(2), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(10)Li2FeP tetrahedra, corners with two equivalent O(2)Li3C tetrahedra, corners with two equivalent O(17)Li2FeP trigonal pyramids, and edges with two equivalent O(8)Li2FeP trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(3), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(14)Li2CrP trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, corners with two equivalent O(9)Li2FeP 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 Fe(1), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(12)Li2CrP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2CrP trigonal pyramids, and edges with two equivalent O(7)Li2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(4), one Cr(1), and one P(2) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(14)Li2CrP trigonal pyramid, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP 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 Fe(1), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(14)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP 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 Cr(1), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(10)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(20)Li3C tetrahedra, corners with two equivalent O(7)Li2FeP trigonal pyramids, and edges with two equivalent O(18)Li2CrP trigonal pyramids. In the fifteenth O site, O(15) is bonded to two equivalent Li(6), one Fe(2), and one P(4) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(8)Li2FeP trigonal pyramids, and  an edgeedge with one O(23)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to two equivalent Li(6), one Fe(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(17)Li2FeP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(8), one Cr(1), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(12)Li2CrP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  an edgeedge with one O(14)Li2CrP trigonal pyramid, and  an edgeedge with one O(18)Li2CrP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to two equivalent Li(5), one Fe(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(14)Li2CrP trigonal pyramids, corners with two equivalent O(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the twenty-first O site, O(21) is bonded in a 1-coordinate geometry to two equivalent Li(6), one Cr(1), and one C(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(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(18)Li2CrP trigonal pyramids, corners with two equivalent O(17)Li2FeP trigonal pyramids, and  an edgeedge with one O(15)Li2FeP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Cr(1), and one C(4) atom. is represented by the CIF card [CIF]
data_Li12CrFe3P4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.502
_cell_length_b   8.555
_cell_length_c   9.981
_cell_angle_alpha   85.268
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.351
_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  0.905  0.620  1.0
  Li  Li1  1  0.000  0.906  0.120  1.0
  Li  Li2  1  0.225  0.725  0.877  1.0
  Li  Li3  1  0.775  0.725  0.877  1.0
  Li  Li4  1  0.225  0.726  0.376  1.0
  Li  Li5  1  0.775  0.726  0.376  1.0
  Li  Li6  1  0.726  0.274  0.625  1.0
  Li  Li7  1  0.274  0.274  0.625  1.0
  Li  Li8  1  0.726  0.274  0.123  1.0
  Li  Li9  1  0.274  0.274  0.123  1.0
  Li  Li10  1  0.500  0.094  0.880  1.0
  Li  Li11  1  0.500  0.093  0.380  1.0
  Cr  Cr12  1  0.000  0.335  0.392  1.0
  Fe  Fe13  1  0.500  0.665  0.607  1.0
  Fe  Fe14  1  0.500  0.665  0.107  1.0
  Fe  Fe15  1  0.000  0.335  0.894  1.0
  P  P16  1  0.000  0.588  0.641  1.0
  P  P17  1  0.000  0.590  0.140  1.0
  P  P18  1  0.500  0.412  0.859  1.0
  P  P19  1  0.500  0.413  0.359  1.0
  C  C20  1  0.500  0.966  0.648  1.0
  C  C21  1  0.500  0.966  0.148  1.0
  C  C22  1  0.000  0.036  0.852  1.0
  C  C23  1  0.000  0.032  0.353  1.0
  O  O24  1  0.500  0.929  0.525  1.0
  O  O25  1  0.000  0.890  0.822  1.0
  O  O26  1  0.500  0.929  0.025  1.0
  O  O27  1  0.500  0.853  0.745  1.0
  O  O28  1  0.000  0.888  0.320  1.0
  O  O29  1  0.500  0.853  0.245  1.0
  O  O30  1  0.187  0.689  0.587  1.0
  O  O31  1  0.813  0.689  0.587  1.0
  O  O32  1  0.187  0.690  0.085  1.0
  O  O33  1  0.813  0.690  0.085  1.0
  O  O34  1  0.500  0.578  0.909  1.0
  O  O35  1  0.000  0.573  0.798  1.0
  O  O36  1  0.500  0.578  0.409  1.0
  O  O37  1  0.000  0.579  0.296  1.0
  O  O38  1  0.500  0.427  0.702  1.0
  O  O39  1  0.000  0.422  0.592  1.0
  O  O40  1  0.500  0.428  0.202  1.0
  O  O41  1  0.000  0.423  0.092  1.0
  O  O42  1  0.313  0.311  0.913  1.0
  O  O43  1  0.687  0.311  0.913  1.0
  O  O44  1  0.686  0.311  0.412  1.0
  O  O45  1  0.314  0.311  0.412  1.0
  O  O46  1  0.000  0.148  0.756  1.0
  O  O47  1  0.500  0.110  0.678  1.0
  O  O48  1  0.000  0.147  0.258  1.0
  O  O49  1  0.000  0.071  0.975  1.0
  O  O50  1  0.500  0.111  0.178  1.0
  O  O51  1  0.000  0.064  0.477  1.0
[/CIF]
.