The material structure described by Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), and one O(9) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-73°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(11), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(14), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-75°. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(13), one O(5), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with three 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(10), and one O(13) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(14), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), 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(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   10.158
_cell_length_c   11.016
_cell_angle_alpha   74.282
_cell_angle_beta   88.027
_cell_angle_gamma   83.057
_symmetry_Int_Tables_number   1
_cell_volume   540.995
_cell_formula_units_Z   4
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  0.263  0.912  0.844  1.0
  Li  Li1  1  0.223  0.552  0.867  1.0
  Li  Li2  1  0.286  0.399  0.350  1.0
  Li  Li3  1  0.369  0.119  0.602  1.0
  Li  Li4  1  0.631  0.881  0.398  1.0
  Li  Li5  1  0.737  0.088  0.156  1.0
  Li  Li6  1  0.777  0.448  0.133  1.0
  Li  Li7  1  0.714  0.601  0.650  1.0
  Fe  Fe8  1  0.188  0.207  0.954  1.0
  Fe  Fe9  1  0.187  0.705  0.450  1.0
  Fe  Fe10  1  0.812  0.793  0.046  1.0
  Fe  Fe11  1  0.813  0.295  0.550  1.0
  P  P12  1  0.274  0.911  0.167  1.0
  P  P13  1  0.273  0.412  0.669  1.0
  P  P14  1  0.726  0.089  0.833  1.0
  P  P15  1  0.727  0.588  0.331  1.0
  C  C16  1  0.254  0.849  0.596  1.0
  C  C17  1  0.328  0.331  0.109  1.0
  C  C18  1  0.746  0.151  0.404  1.0
  C  C19  1  0.672  0.669  0.891  1.0
  O  O20  1  0.022  0.836  0.557  1.0
  O  O21  1  0.150  0.803  0.118  1.0
  O  O22  1  0.116  0.055  0.113  1.0
  O  O23  1  0.080  0.347  0.071  1.0
  O  O24  1  0.273  0.871  0.313  1.0
  O  O25  1  0.170  0.296  0.622  1.0
  O  O26  1  0.244  0.382  0.814  1.0
  O  O27  1  0.106  0.552  0.610  1.0
  O  O28  1  0.427  0.083  0.874  1.0
  O  O29  1  0.298  0.927  0.663  1.0
  O  O30  1  0.411  0.398  0.180  1.0
  O  O31  1  0.573  0.917  0.126  1.0
  O  O32  1  0.488  0.246  0.063  1.0
  O  O33  1  0.546  0.229  0.445  1.0
  O  O34  1  0.431  0.577  0.372  1.0
  O  O35  1  0.702  0.073  0.337  1.0
  O  O36  1  0.512  0.754  0.937  1.0
  O  O37  1  0.589  0.602  0.820  1.0
  O  O38  1  0.569  0.423  0.628  1.0
  O  O39  1  0.454  0.771  0.555  1.0
  O  O40  1  0.884  0.945  0.887  1.0
  O  O41  1  0.727  0.129  0.687  1.0
  O  O42  1  0.850  0.197  0.882  1.0
  O  O43  1  0.756  0.618  0.186  1.0
  O  O44  1  0.978  0.164  0.443  1.0
  O  O45  1  0.894  0.448  0.390  1.0
  O  O46  1  0.830  0.704  0.378  1.0
  O  O47  1  0.920  0.653  0.929  1.0
[/CIF]
.
The material structure described by Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), and one O(9) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-73°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(11), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(14), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-75°. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(13), one O(5), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and corners with three 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(10), and one O(13) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(14), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), 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(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   10.158
_cell_length_c   11.016
_cell_angle_alpha   74.282
_cell_angle_beta   88.027
_cell_angle_gamma   83.057
_symmetry_Int_Tables_number   1
_cell_volume   540.995
_cell_formula_units_Z   4
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  0.263  0.912  0.844  1.0
  Li  Li1  1  0.223  0.552  0.867  1.0
  Li  Li2  1  0.286  0.399  0.350  1.0
  Li  Li3  1  0.369  0.119  0.602  1.0
  Li  Li4  1  0.631  0.881  0.398  1.0
  Li  Li5  1  0.737  0.088  0.156  1.0
  Li  Li6  1  0.777  0.448  0.133  1.0
  Li  Li7  1  0.714  0.601  0.650  1.0
  Fe  Fe8  1  0.188  0.207  0.954  1.0
  Fe  Fe9  1  0.187  0.705  0.450  1.0
  Fe  Fe10  1  0.812  0.793  0.046  1.0
  Fe  Fe11  1  0.813  0.295  0.550  1.0
  P  P12  1  0.274  0.911  0.167  1.0
  P  P13  1  0.273  0.412  0.669  1.0
  P  P14  1  0.726  0.089  0.833  1.0
  P  P15  1  0.727  0.588  0.331  1.0
  C  C16  1  0.254  0.849  0.596  1.0
  C  C17  1  0.328  0.331  0.109  1.0
  C  C18  1  0.746  0.151  0.404  1.0
  C  C19  1  0.672  0.669  0.891  1.0
  O  O20  1  0.022  0.836  0.557  1.0
  O  O21  1  0.150  0.803  0.118  1.0
  O  O22  1  0.116  0.055  0.113  1.0
  O  O23  1  0.080  0.347  0.071  1.0
  O  O24  1  0.273  0.871  0.313  1.0
  O  O25  1  0.170  0.296  0.622  1.0
  O  O26  1  0.244  0.382  0.814  1.0
  O  O27  1  0.106  0.552  0.610  1.0
  O  O28  1  0.427  0.083  0.874  1.0
  O  O29  1  0.298  0.927  0.663  1.0
  O  O30  1  0.411  0.398  0.180  1.0
  O  O31  1  0.573  0.917  0.126  1.0
  O  O32  1  0.488  0.246  0.063  1.0
  O  O33  1  0.546  0.229  0.445  1.0
  O  O34  1  0.431  0.577  0.372  1.0
  O  O35  1  0.702  0.073  0.337  1.0
  O  O36  1  0.512  0.754  0.937  1.0
  O  O37  1  0.589  0.602  0.820  1.0
  O  O38  1  0.569  0.423  0.628  1.0
  O  O39  1  0.454  0.771  0.555  1.0
  O  O40  1  0.884  0.945  0.887  1.0
  O  O41  1  0.727  0.129  0.687  1.0
  O  O42  1  0.850  0.197  0.882  1.0
  O  O43  1  0.756  0.618  0.186  1.0
  O  O44  1  0.978  0.164  0.443  1.0
  O  O45  1  0.894  0.448  0.390  1.0
  O  O46  1  0.830  0.704  0.378  1.0
  O  O47  1  0.920  0.653  0.929  1.0
[/CIF]
.