The material structure described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(4), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(26) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(21), and one O(24) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. 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(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(4) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(3) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(3) atom. is represented by the CIF file [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.264
_cell_length_b   8.285
_cell_length_c   8.433
_cell_angle_alpha   93.504
_cell_angle_beta   93.233
_cell_angle_gamma   102.351
_symmetry_Int_Tables_number   1
_cell_volume   561.512
_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  0.238  0.988  0.107  1.0
  Li  Li1  1  0.605  0.156  0.283  1.0
  Li  Li2  1  0.261  0.512  0.893  1.0
  Li  Li3  1  0.769  0.010  0.887  1.0
  Fe  Fe4  1  0.474  0.719  0.334  1.0
  Fe  Fe5  1  0.979  0.226  0.338  1.0
  Fe  Fe6  1  0.025  0.772  0.661  1.0
  Fe  Fe7  1  0.523  0.277  0.667  1.0
  P  P8  1  0.755  0.504  0.423  1.0
  P  P9  1  0.263  0.008  0.422  1.0
  P  P10  1  0.737  0.989  0.576  1.0
  P  P11  1  0.239  0.492  0.579  1.0
  C  C12  1  0.528  0.777  0.046  1.0
  C  C13  1  0.020  0.278  0.047  1.0
  C  C14  1  0.978  0.731  0.955  1.0
  C  C15  1  0.480  0.217  0.954  1.0
  O  O16  1  0.409  0.655  0.074  1.0
  O  O17  1  0.902  0.154  0.077  1.0
  O  O18  1  0.949  0.699  0.097  1.0
  O  O19  1  0.608  0.862  0.175  1.0
  O  O20  1  0.456  0.170  0.092  1.0
  O  O21  1  0.102  0.362  0.174  1.0
  O  O22  1  0.626  0.567  0.320  1.0
  O  O23  1  0.798  0.360  0.319  1.0
  O  O24  1  0.321  0.883  0.305  1.0
  O  O25  1  0.135  0.074  0.314  1.0
  O  O26  1  0.908  0.644  0.474  1.0
  O  O27  1  0.801  0.066  0.422  1.0
  O  O28  1  0.309  0.565  0.428  1.0
  O  O29  1  0.419  0.152  0.469  1.0
  O  O30  1  0.587  0.845  0.522  1.0
  O  O31  1  0.683  0.438  0.579  1.0
  O  O32  1  0.191  0.936  0.571  1.0
  O  O33  1  0.090  0.346  0.524  1.0
  O  O34  1  0.870  0.928  0.679  1.0
  O  O35  1  0.180  0.619  0.693  1.0
  O  O36  1  0.681  0.116  0.691  1.0
  O  O37  1  0.365  0.429  0.688  1.0
  O  O38  1  0.890  0.642  0.837  1.0
  O  O39  1  0.570  0.819  0.912  1.0
  O  O40  1  0.388  0.142  0.829  1.0
  O  O41  1  0.061  0.317  0.912  1.0
  O  O42  1  0.595  0.338  0.915  1.0
  O  O43  1  0.097  0.852  0.922  1.0
[/CIF]
.
The material structure described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(4), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(26) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(21), and one O(24) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. 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(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(4) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(3) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(3) atom. is represented by the CIF file [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.264
_cell_length_b   8.285
_cell_length_c   8.433
_cell_angle_alpha   93.504
_cell_angle_beta   93.233
_cell_angle_gamma   102.351
_symmetry_Int_Tables_number   1
_cell_volume   561.512
_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  0.238  0.988  0.107  1.0
  Li  Li1  1  0.605  0.156  0.283  1.0
  Li  Li2  1  0.261  0.512  0.893  1.0
  Li  Li3  1  0.769  0.010  0.887  1.0
  Fe  Fe4  1  0.474  0.719  0.334  1.0
  Fe  Fe5  1  0.979  0.226  0.338  1.0
  Fe  Fe6  1  0.025  0.772  0.661  1.0
  Fe  Fe7  1  0.523  0.277  0.667  1.0
  P  P8  1  0.755  0.504  0.423  1.0
  P  P9  1  0.263  0.008  0.422  1.0
  P  P10  1  0.737  0.989  0.576  1.0
  P  P11  1  0.239  0.492  0.579  1.0
  C  C12  1  0.528  0.777  0.046  1.0
  C  C13  1  0.020  0.278  0.047  1.0
  C  C14  1  0.978  0.731  0.955  1.0
  C  C15  1  0.480  0.217  0.954  1.0
  O  O16  1  0.409  0.655  0.074  1.0
  O  O17  1  0.902  0.154  0.077  1.0
  O  O18  1  0.949  0.699  0.097  1.0
  O  O19  1  0.608  0.862  0.175  1.0
  O  O20  1  0.456  0.170  0.092  1.0
  O  O21  1  0.102  0.362  0.174  1.0
  O  O22  1  0.626  0.567  0.320  1.0
  O  O23  1  0.798  0.360  0.319  1.0
  O  O24  1  0.321  0.883  0.305  1.0
  O  O25  1  0.135  0.074  0.314  1.0
  O  O26  1  0.908  0.644  0.474  1.0
  O  O27  1  0.801  0.066  0.422  1.0
  O  O28  1  0.309  0.565  0.428  1.0
  O  O29  1  0.419  0.152  0.469  1.0
  O  O30  1  0.587  0.845  0.522  1.0
  O  O31  1  0.683  0.438  0.579  1.0
  O  O32  1  0.191  0.936  0.571  1.0
  O  O33  1  0.090  0.346  0.524  1.0
  O  O34  1  0.870  0.928  0.679  1.0
  O  O35  1  0.180  0.619  0.693  1.0
  O  O36  1  0.681  0.116  0.691  1.0
  O  O37  1  0.365  0.429  0.688  1.0
  O  O38  1  0.890  0.642  0.837  1.0
  O  O39  1  0.570  0.819  0.912  1.0
  O  O40  1  0.388  0.142  0.829  1.0
  O  O41  1  0.061  0.317  0.912  1.0
  O  O42  1  0.595  0.338  0.915  1.0
  O  O43  1  0.097  0.852  0.922  1.0
[/CIF]
.