The material described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), 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. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(6), and one O(8) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), 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(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-48°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-47°. 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(1), one Fe(1), and one C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to 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(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), 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(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   6.315
_cell_length_c   8.693
_cell_angle_alpha   94.674
_cell_angle_beta   88.474
_cell_angle_gamma   92.336
_symmetry_Int_Tables_number   1
_cell_volume   279.953
_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  0.704  0.117  0.271  1.0
  Li  Li1  1  0.183  0.601  0.818  1.0
  Fe  Fe2  1  0.108  0.850  0.383  1.0
  Fe  Fe3  1  0.695  0.371  0.676  1.0
  P  P4  1  0.201  0.366  0.455  1.0
  P  P5  1  0.586  0.870  0.611  1.0
  C  C6  1  0.620  0.382  0.983  1.0
  C  C7  1  0.208  0.874  0.097  1.0
  O  O8  1  0.977  0.847  0.161  1.0
  O  O9  1  0.397  0.898  0.194  1.0
  O  O10  1  0.629  0.328  0.119  1.0
  O  O11  1  0.064  0.169  0.372  1.0
  O  O12  1  0.185  0.551  0.353  1.0
  O  O13  1  0.492  0.319  0.486  1.0
  O  O14  1  0.747  0.837  0.458  1.0
  O  O15  1  0.060  0.422  0.615  1.0
  O  O16  1  0.294  0.895  0.571  1.0
  O  O17  1  0.682  0.070  0.709  1.0
  O  O18  1  0.595  0.673  0.706  1.0
  O  O19  1  0.234  0.871  0.953  1.0
  O  O20  1  0.403  0.392  0.913  1.0
  O  O21  1  0.831  0.424  0.904  1.0
[/CIF]
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The material described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), 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. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(6), and one O(8) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), 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(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-48°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-47°. 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(1), one Fe(1), and one C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to 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(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), 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(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   6.315
_cell_length_c   8.693
_cell_angle_alpha   94.674
_cell_angle_beta   88.474
_cell_angle_gamma   92.336
_symmetry_Int_Tables_number   1
_cell_volume   279.953
_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  0.704  0.117  0.271  1.0
  Li  Li1  1  0.183  0.601  0.818  1.0
  Fe  Fe2  1  0.108  0.850  0.383  1.0
  Fe  Fe3  1  0.695  0.371  0.676  1.0
  P  P4  1  0.201  0.366  0.455  1.0
  P  P5  1  0.586  0.870  0.611  1.0
  C  C6  1  0.620  0.382  0.983  1.0
  C  C7  1  0.208  0.874  0.097  1.0
  O  O8  1  0.977  0.847  0.161  1.0
  O  O9  1  0.397  0.898  0.194  1.0
  O  O10  1  0.629  0.328  0.119  1.0
  O  O11  1  0.064  0.169  0.372  1.0
  O  O12  1  0.185  0.551  0.353  1.0
  O  O13  1  0.492  0.319  0.486  1.0
  O  O14  1  0.747  0.837  0.458  1.0
  O  O15  1  0.060  0.422  0.615  1.0
  O  O16  1  0.294  0.895  0.571  1.0
  O  O17  1  0.682  0.070  0.709  1.0
  O  O18  1  0.595  0.673  0.706  1.0
  O  O19  1  0.234  0.871  0.953  1.0
  O  O20  1  0.403  0.392  0.913  1.0
  O  O21  1  0.831  0.424  0.904  1.0
[/CIF]
.