The material structure described by Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(3), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-78°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(13), one O(14), one O(2), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to one O(12), one O(14), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-48°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.262
_cell_length_b   8.279
_cell_length_c   9.444
_cell_angle_alpha   106.584
_cell_angle_beta   107.268
_cell_angle_gamma   103.214
_symmetry_Int_Tables_number   1
_cell_volume   555.526
_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  0.931  0.192  0.894  1.0
  Li  Li1  1  0.440  0.693  0.896  1.0
  Li  Li2  1  0.717  0.753  0.719  1.0
  Li  Li3  1  0.283  0.247  0.281  1.0
  Li  Li4  1  0.069  0.808  0.106  1.0
  Li  Li5  1  0.560  0.307  0.104  1.0
  Fe  Fe6  1  0.066  0.808  0.666  1.0
  Fe  Fe7  1  0.557  0.305  0.671  1.0
  Fe  Fe8  1  0.934  0.192  0.334  1.0
  Fe  Fe9  1  0.443  0.695  0.329  1.0
  P  P10  1  0.307  0.548  0.576  1.0
  P  P11  1  0.800  0.050  0.580  1.0
  P  P12  1  0.693  0.452  0.424  1.0
  P  P13  1  0.200  0.950  0.420  1.0
  C  C14  1  0.753  0.505  0.959  1.0
  C  C15  1  0.243  0.006  0.960  1.0
  C  C16  1  0.757  0.994  0.040  1.0
  C  C17  1  0.247  0.495  0.041  1.0
  O  O18  1  0.108  0.864  0.926  1.0
  O  O19  1  0.620  0.364  0.930  1.0
  O  O20  1  0.661  0.875  0.900  1.0
  O  O21  1  0.768  0.530  0.832  1.0
  O  O22  1  0.135  0.385  0.905  1.0
  O  O23  1  0.278  0.021  0.837  1.0
  O  O24  1  0.900  0.968  0.692  1.0
  O  O25  1  0.731  0.172  0.689  1.0
  O  O26  1  0.224  0.658  0.676  1.0
  O  O27  1  0.420  0.482  0.697  1.0
  O  O28  1  0.832  0.609  0.580  1.0
  O  O29  1  0.929  0.164  0.527  1.0
  O  O30  1  0.442  0.670  0.532  1.0
  O  O31  1  0.352  0.095  0.575  1.0
  O  O32  1  0.648  0.905  0.425  1.0
  O  O33  1  0.558  0.330  0.468  1.0
  O  O34  1  0.071  0.836  0.473  1.0
  O  O35  1  0.168  0.391  0.420  1.0
  O  O36  1  0.580  0.518  0.303  1.0
  O  O37  1  0.776  0.342  0.324  1.0
  O  O38  1  0.269  0.828  0.311  1.0
  O  O39  1  0.100  0.032  0.308  1.0
  O  O40  1  0.722  0.979  0.163  1.0
  O  O41  1  0.865  0.615  0.095  1.0
  O  O42  1  0.232  0.470  0.168  1.0
  O  O43  1  0.339  0.125  0.100  1.0
  O  O44  1  0.380  0.636  0.070  1.0
  O  O45  1  0.892  0.136  0.074  1.0
[/CIF]
.
The material structure described by Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(3), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-78°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(13), one O(14), one O(2), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to one O(12), one O(14), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-48°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.262
_cell_length_b   8.279
_cell_length_c   9.444
_cell_angle_alpha   106.584
_cell_angle_beta   107.268
_cell_angle_gamma   103.214
_symmetry_Int_Tables_number   1
_cell_volume   555.526
_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  0.931  0.192  0.894  1.0
  Li  Li1  1  0.440  0.693  0.896  1.0
  Li  Li2  1  0.717  0.753  0.719  1.0
  Li  Li3  1  0.283  0.247  0.281  1.0
  Li  Li4  1  0.069  0.808  0.106  1.0
  Li  Li5  1  0.560  0.307  0.104  1.0
  Fe  Fe6  1  0.066  0.808  0.666  1.0
  Fe  Fe7  1  0.557  0.305  0.671  1.0
  Fe  Fe8  1  0.934  0.192  0.334  1.0
  Fe  Fe9  1  0.443  0.695  0.329  1.0
  P  P10  1  0.307  0.548  0.576  1.0
  P  P11  1  0.800  0.050  0.580  1.0
  P  P12  1  0.693  0.452  0.424  1.0
  P  P13  1  0.200  0.950  0.420  1.0
  C  C14  1  0.753  0.505  0.959  1.0
  C  C15  1  0.243  0.006  0.960  1.0
  C  C16  1  0.757  0.994  0.040  1.0
  C  C17  1  0.247  0.495  0.041  1.0
  O  O18  1  0.108  0.864  0.926  1.0
  O  O19  1  0.620  0.364  0.930  1.0
  O  O20  1  0.661  0.875  0.900  1.0
  O  O21  1  0.768  0.530  0.832  1.0
  O  O22  1  0.135  0.385  0.905  1.0
  O  O23  1  0.278  0.021  0.837  1.0
  O  O24  1  0.900  0.968  0.692  1.0
  O  O25  1  0.731  0.172  0.689  1.0
  O  O26  1  0.224  0.658  0.676  1.0
  O  O27  1  0.420  0.482  0.697  1.0
  O  O28  1  0.832  0.609  0.580  1.0
  O  O29  1  0.929  0.164  0.527  1.0
  O  O30  1  0.442  0.670  0.532  1.0
  O  O31  1  0.352  0.095  0.575  1.0
  O  O32  1  0.648  0.905  0.425  1.0
  O  O33  1  0.558  0.330  0.468  1.0
  O  O34  1  0.071  0.836  0.473  1.0
  O  O35  1  0.168  0.391  0.420  1.0
  O  O36  1  0.580  0.518  0.303  1.0
  O  O37  1  0.776  0.342  0.324  1.0
  O  O38  1  0.269  0.828  0.311  1.0
  O  O39  1  0.100  0.032  0.308  1.0
  O  O40  1  0.722  0.979  0.163  1.0
  O  O41  1  0.865  0.615  0.095  1.0
  O  O42  1  0.232  0.470  0.168  1.0
  O  O43  1  0.339  0.125  0.100  1.0
  O  O44  1  0.380  0.636  0.070  1.0
  O  O45  1  0.892  0.136  0.074  1.0
[/CIF]
.