The compound described by Li5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(8), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Fe(2), and one C(2) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(4), one Li(5), and one C(1) atom to form corner-sharing OLi3C tetrahedra. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one C(2) atom. is represented by the CIF file [CIF]
data_Li5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.468
_cell_length_b   9.384
_cell_length_c   10.161
_cell_angle_alpha   63.440
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.668
_cell_formula_units_Z   2
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  0.494  0.104  0.556  1.0
  Li  Li1  1  0.506  0.104  0.056  1.0
  Li  Li2  1  0.317  0.290  0.739  1.0
  Li  Li3  1  0.683  0.290  0.239  1.0
  Li  Li4  1  0.743  0.739  0.762  1.0
  Li  Li5  1  0.258  0.739  0.760  1.0
  Li  Li6  1  0.742  0.739  0.260  1.0
  Li  Li7  1  0.257  0.739  0.262  1.0
  Li  Li8  1  0.991  0.900  0.932  1.0
  Li  Li9  1  0.009  0.900  0.432  1.0
  Fe  Fe10  1  0.000  0.326  0.939  1.0
  Fe  Fe11  1  1.000  0.326  0.439  1.0
  Fe  Fe12  1  0.499  0.668  0.560  1.0
  Fe  Fe13  1  0.501  0.668  0.060  1.0
  P  P14  1  0.506  0.413  0.934  1.0
  P  P15  1  0.494  0.413  0.434  1.0
  P  P16  1  0.005  0.580  0.580  1.0
  P  P17  1  0.995  0.580  0.080  1.0
  C  C18  1  0.001  0.037  0.630  1.0
  C  C19  1  0.999  0.037  0.130  1.0
  C  C20  1  0.483  0.963  0.858  1.0
  C  C21  1  0.517  0.963  0.358  1.0
  O  O22  1  0.007  0.069  0.991  1.0
  O  O23  1  0.993  0.069  0.491  1.0
  O  O24  1  0.456  0.101  0.753  1.0
  O  O25  1  0.006  0.159  0.658  1.0
  O  O26  1  0.544  0.101  0.253  1.0
  O  O27  1  0.994  0.159  0.158  1.0
  O  O28  1  0.319  0.304  0.940  1.0
  O  O29  1  0.694  0.311  0.932  1.0
  O  O30  1  0.306  0.311  0.432  1.0
  O  O31  1  0.681  0.304  0.440  1.0
  O  O32  1  0.036  0.423  0.721  1.0
  O  O33  1  0.483  0.440  0.573  1.0
  O  O34  1  0.964  0.423  0.221  1.0
  O  O35  1  0.517  0.440  0.073  1.0
  O  O36  1  0.001  0.541  0.945  1.0
  O  O37  1  0.493  0.576  0.797  1.0
  O  O38  1  0.999  0.541  0.445  1.0
  O  O39  1  0.507  0.576  0.297  1.0
  O  O40  1  0.812  0.679  0.579  1.0
  O  O41  1  0.183  0.701  0.559  1.0
  O  O42  1  0.188  0.679  0.079  1.0
  O  O43  1  0.817  0.701  0.059  1.0
  O  O44  1  0.502  0.839  0.830  1.0
  O  O45  1  0.004  0.893  0.735  1.0
  O  O46  1  0.498  0.839  0.330  1.0
  O  O47  1  0.996  0.893  0.235  1.0
  O  O48  1  0.507  0.934  0.496  1.0
  O  O49  1  0.493  0.934  0.996  1.0
[/CIF]
.
The compound described by Li5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(8), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Fe(2), and one C(2) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(4), one Li(5), and one C(1) atom to form corner-sharing OLi3C tetrahedra. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one C(2) atom. is represented by the CIF file [CIF]
data_Li5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.468
_cell_length_b   9.384
_cell_length_c   10.161
_cell_angle_alpha   63.440
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.668
_cell_formula_units_Z   2
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  0.494  0.104  0.556  1.0
  Li  Li1  1  0.506  0.104  0.056  1.0
  Li  Li2  1  0.317  0.290  0.739  1.0
  Li  Li3  1  0.683  0.290  0.239  1.0
  Li  Li4  1  0.743  0.739  0.762  1.0
  Li  Li5  1  0.258  0.739  0.760  1.0
  Li  Li6  1  0.742  0.739  0.260  1.0
  Li  Li7  1  0.257  0.739  0.262  1.0
  Li  Li8  1  0.991  0.900  0.932  1.0
  Li  Li9  1  0.009  0.900  0.432  1.0
  Fe  Fe10  1  0.000  0.326  0.939  1.0
  Fe  Fe11  1  1.000  0.326  0.439  1.0
  Fe  Fe12  1  0.499  0.668  0.560  1.0
  Fe  Fe13  1  0.501  0.668  0.060  1.0
  P  P14  1  0.506  0.413  0.934  1.0
  P  P15  1  0.494  0.413  0.434  1.0
  P  P16  1  0.005  0.580  0.580  1.0
  P  P17  1  0.995  0.580  0.080  1.0
  C  C18  1  0.001  0.037  0.630  1.0
  C  C19  1  0.999  0.037  0.130  1.0
  C  C20  1  0.483  0.963  0.858  1.0
  C  C21  1  0.517  0.963  0.358  1.0
  O  O22  1  0.007  0.069  0.991  1.0
  O  O23  1  0.993  0.069  0.491  1.0
  O  O24  1  0.456  0.101  0.753  1.0
  O  O25  1  0.006  0.159  0.658  1.0
  O  O26  1  0.544  0.101  0.253  1.0
  O  O27  1  0.994  0.159  0.158  1.0
  O  O28  1  0.319  0.304  0.940  1.0
  O  O29  1  0.694  0.311  0.932  1.0
  O  O30  1  0.306  0.311  0.432  1.0
  O  O31  1  0.681  0.304  0.440  1.0
  O  O32  1  0.036  0.423  0.721  1.0
  O  O33  1  0.483  0.440  0.573  1.0
  O  O34  1  0.964  0.423  0.221  1.0
  O  O35  1  0.517  0.440  0.073  1.0
  O  O36  1  0.001  0.541  0.945  1.0
  O  O37  1  0.493  0.576  0.797  1.0
  O  O38  1  0.999  0.541  0.445  1.0
  O  O39  1  0.507  0.576  0.297  1.0
  O  O40  1  0.812  0.679  0.579  1.0
  O  O41  1  0.183  0.701  0.559  1.0
  O  O42  1  0.188  0.679  0.079  1.0
  O  O43  1  0.817  0.701  0.059  1.0
  O  O44  1  0.502  0.839  0.830  1.0
  O  O45  1  0.004  0.893  0.735  1.0
  O  O46  1  0.498  0.839  0.330  1.0
  O  O47  1  0.996  0.893  0.235  1.0
  O  O48  1  0.507  0.934  0.496  1.0
  O  O49  1  0.493  0.934  0.996  1.0
[/CIF]
.