The crystal structure described by Li12MnFe3P4(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 5-coordinate geometry to one O(19), one O(2), one O(24), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(21), 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 66-88°. 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 Mn(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 66-88°. 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 Mn(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. 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 Mn(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 66-90°. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(20), one O(3), one O(4), 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. Mn(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 MnO6 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 Mn(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 Mn(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 46-65°. 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 46-63°. 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 Mn(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 47-63°. 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 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 edge and corner-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 one Li(7), 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, and  an edgeedge with one O(12)Li2MnP 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(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(14)Li2MnP 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 in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. 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, and corners with two equivalent O(17)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)Li2MnP 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(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)Li2MnP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(2) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(14)Li2MnP trigonal pyramid, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(14)Li2MnP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP 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)Li2MnP 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2MnP trigonal pyramid,  an edgeedge with one O(14)Li2MnP trigonal pyramid, and  an edgeedge with one O(18)Li2MnP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Li(1), 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(14)Li2MnP trigonal pyramids, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(6), one Mn(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 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one C(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li12MnFe3P4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.514
_cell_length_b   8.536
_cell_length_c   10.041
_cell_angle_alpha   85.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.303
_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  0.908  0.620  1.0
  Li  Li1  1  0.000  0.910  0.121  1.0
  Li  Li2  1  0.225  0.726  0.876  1.0
  Li  Li3  1  0.775  0.726  0.876  1.0
  Li  Li4  1  0.226  0.726  0.377  1.0
  Li  Li5  1  0.774  0.726  0.377  1.0
  Li  Li6  1  0.724  0.275  0.624  1.0
  Li  Li7  1  0.276  0.275  0.624  1.0
  Li  Li8  1  0.725  0.274  0.123  1.0
  Li  Li9  1  0.275  0.274  0.123  1.0
  Li  Li10  1  0.500  0.092  0.880  1.0
  Li  Li11  1  0.500  0.093  0.380  1.0
  Mn  Mn12  1  0.000  0.341  0.389  1.0
  Fe  Fe13  1  0.500  0.665  0.606  1.0
  Fe  Fe14  1  0.500  0.665  0.106  1.0
  Fe  Fe15  1  0.000  0.334  0.894  1.0
  P  P16  1  0.000  0.587  0.642  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  0.411  0.360  1.0
  C  C20  1  0.500  0.966  0.649  1.0
  C  C21  1  0.500  0.966  0.149  1.0
  C  C22  1  0.000  0.035  0.851  1.0
  C  C23  1  0.000  0.033  0.352  1.0
  O  O24  1  0.500  0.929  0.526  1.0
  O  O25  1  0.000  0.889  0.822  1.0
  O  O26  1  0.500  0.929  0.026  1.0
  O  O27  1  0.500  0.853  0.745  1.0
  O  O28  1  0.000  0.887  0.322  1.0
  O  O29  1  0.500  0.853  0.245  1.0
  O  O30  1  0.187  0.689  0.588  1.0
  O  O31  1  0.813  0.689  0.588  1.0
  O  O32  1  0.187  0.690  0.086  1.0
  O  O33  1  0.813  0.690  0.086  1.0
  O  O34  1  0.500  0.578  0.910  1.0
  O  O35  1  0.000  0.572  0.798  1.0
  O  O36  1  0.500  0.578  0.409  1.0
  O  O37  1  0.000  0.576  0.296  1.0
  O  O38  1  0.500  0.428  0.703  1.0
  O  O39  1  0.000  0.421  0.592  1.0
  O  O40  1  0.500  0.428  0.203  1.0
  O  O41  1  0.000  0.422  0.093  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  0.685  0.309  0.413  1.0
  O  O45  1  0.315  0.309  0.413  1.0
  O  O46  1  0.000  0.147  0.755  1.0
  O  O47  1  0.500  0.111  0.678  1.0
  O  O48  1  0.000  0.144  0.255  1.0
  O  O49  1  0.000  0.071  0.974  1.0
  O  O50  1  0.500  0.111  0.178  1.0
  O  O51  1  0.000  0.069  0.474  1.0
[/CIF]
.
The crystal structure described by Li12MnFe3P4(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 5-coordinate geometry to one O(19), one O(2), one O(24), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(21), 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 66-88°. 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 Mn(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 66-88°. 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 Mn(1)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. 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 Mn(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 66-90°. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(20), one O(3), one O(4), 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. Mn(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 MnO6 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 Mn(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 Mn(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 46-65°. 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 46-63°. 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 Mn(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 47-63°. 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 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 edge and corner-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 one Li(7), 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, and  an edgeedge with one O(12)Li2MnP 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(10)Li2FeP tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(14)Li2MnP 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 in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. 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, and corners with two equivalent O(17)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)Li2MnP 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(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)Li2MnP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(2) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(14)Li2MnP trigonal pyramid, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(14)Li2MnP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(10)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP 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)Li2MnP 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(12)Li2MnP tetrahedra,  a cornercorner with one O(20)Li3C tetrahedra,  a cornercorner with one O(23)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2MnP trigonal pyramid,  an edgeedge with one O(14)Li2MnP trigonal pyramid, and  an edgeedge with one O(18)Li2MnP trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Li(1), 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(14)Li2MnP trigonal pyramids, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(6), one Mn(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 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(17)Li2FeP trigonal pyramids, corners with two equivalent O(18)Li2MnP 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 Mn(1), and one C(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li12MnFe3P4(CO7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.514
_cell_length_b   8.536
_cell_length_c   10.041
_cell_angle_alpha   85.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.303
_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  0.908  0.620  1.0
  Li  Li1  1  0.000  0.910  0.121  1.0
  Li  Li2  1  0.225  0.726  0.876  1.0
  Li  Li3  1  0.775  0.726  0.876  1.0
  Li  Li4  1  0.226  0.726  0.377  1.0
  Li  Li5  1  0.774  0.726  0.377  1.0
  Li  Li6  1  0.724  0.275  0.624  1.0
  Li  Li7  1  0.276  0.275  0.624  1.0
  Li  Li8  1  0.725  0.274  0.123  1.0
  Li  Li9  1  0.275  0.274  0.123  1.0
  Li  Li10  1  0.500  0.092  0.880  1.0
  Li  Li11  1  0.500  0.093  0.380  1.0
  Mn  Mn12  1  0.000  0.341  0.389  1.0
  Fe  Fe13  1  0.500  0.665  0.606  1.0
  Fe  Fe14  1  0.500  0.665  0.106  1.0
  Fe  Fe15  1  0.000  0.334  0.894  1.0
  P  P16  1  0.000  0.587  0.642  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  0.411  0.360  1.0
  C  C20  1  0.500  0.966  0.649  1.0
  C  C21  1  0.500  0.966  0.149  1.0
  C  C22  1  0.000  0.035  0.851  1.0
  C  C23  1  0.000  0.033  0.352  1.0
  O  O24  1  0.500  0.929  0.526  1.0
  O  O25  1  0.000  0.889  0.822  1.0
  O  O26  1  0.500  0.929  0.026  1.0
  O  O27  1  0.500  0.853  0.745  1.0
  O  O28  1  0.000  0.887  0.322  1.0
  O  O29  1  0.500  0.853  0.245  1.0
  O  O30  1  0.187  0.689  0.588  1.0
  O  O31  1  0.813  0.689  0.588  1.0
  O  O32  1  0.187  0.690  0.086  1.0
  O  O33  1  0.813  0.690  0.086  1.0
  O  O34  1  0.500  0.578  0.910  1.0
  O  O35  1  0.000  0.572  0.798  1.0
  O  O36  1  0.500  0.578  0.409  1.0
  O  O37  1  0.000  0.576  0.296  1.0
  O  O38  1  0.500  0.428  0.703  1.0
  O  O39  1  0.000  0.421  0.592  1.0
  O  O40  1  0.500  0.428  0.203  1.0
  O  O41  1  0.000  0.422  0.093  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  0.685  0.309  0.413  1.0
  O  O45  1  0.315  0.309  0.413  1.0
  O  O46  1  0.000  0.147  0.755  1.0
  O  O47  1  0.500  0.111  0.678  1.0
  O  O48  1  0.000  0.144  0.255  1.0
  O  O49  1  0.000  0.071  0.974  1.0
  O  O50  1  0.500  0.111  0.178  1.0
  O  O51  1  0.000  0.069  0.474  1.0
[/CIF]
.