The crystal structure described by LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-49°. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are six 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   5.203
_cell_length_c   8.455
_cell_angle_alpha   84.132
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.394
_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  0.250  0.772  0.112  1.0
  Li  Li1  1  0.750  0.228  0.888  1.0
  Fe  Fe2  1  0.750  0.801  0.334  1.0
  Fe  Fe3  1  0.250  0.199  0.666  1.0
  P  P4  1  0.250  0.735  0.424  1.0
  P  P5  1  0.750  0.265  0.576  1.0
  C  C6  1  0.750  0.702  0.044  1.0
  C  C7  1  0.250  0.298  0.956  1.0
  O  O8  1  0.750  0.943  0.069  1.0
  O  O9  1  0.250  0.385  0.090  1.0
  O  O10  1  0.750  0.539  0.172  1.0
  O  O11  1  0.063  0.801  0.311  1.0
  O  O12  1  0.437  0.801  0.311  1.0
  O  O13  1  0.750  0.117  0.428  1.0
  O  O14  1  0.250  0.443  0.481  1.0
  O  O15  1  0.750  0.557  0.519  1.0
  O  O16  1  0.250  0.883  0.572  1.0
  O  O17  1  0.563  0.199  0.689  1.0
  O  O18  1  0.937  0.199  0.689  1.0
  O  O19  1  0.250  0.461  0.828  1.0
  O  O20  1  0.750  0.615  0.910  1.0
  O  O21  1  0.250  0.057  0.931  1.0
[/CIF]
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The crystal structure described by LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-49°. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are six 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   5.203
_cell_length_c   8.455
_cell_angle_alpha   84.132
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.394
_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  0.250  0.772  0.112  1.0
  Li  Li1  1  0.750  0.228  0.888  1.0
  Fe  Fe2  1  0.750  0.801  0.334  1.0
  Fe  Fe3  1  0.250  0.199  0.666  1.0
  P  P4  1  0.250  0.735  0.424  1.0
  P  P5  1  0.750  0.265  0.576  1.0
  C  C6  1  0.750  0.702  0.044  1.0
  C  C7  1  0.250  0.298  0.956  1.0
  O  O8  1  0.750  0.943  0.069  1.0
  O  O9  1  0.250  0.385  0.090  1.0
  O  O10  1  0.750  0.539  0.172  1.0
  O  O11  1  0.063  0.801  0.311  1.0
  O  O12  1  0.437  0.801  0.311  1.0
  O  O13  1  0.750  0.117  0.428  1.0
  O  O14  1  0.250  0.443  0.481  1.0
  O  O15  1  0.750  0.557  0.519  1.0
  O  O16  1  0.250  0.883  0.572  1.0
  O  O17  1  0.563  0.199  0.689  1.0
  O  O18  1  0.937  0.199  0.689  1.0
  O  O19  1  0.250  0.461  0.828  1.0
  O  O20  1  0.750  0.615  0.910  1.0
  O  O21  1  0.250  0.057  0.931  1.0
[/CIF]
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