The compound described by LiFeCPO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. 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(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. There are seven 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 T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar 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(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   6.320
_cell_length_c   8.874
_cell_angle_alpha   86.986
_cell_angle_beta   87.395
_cell_angle_gamma   87.018
_symmetry_Int_Tables_number   1
_cell_volume   287.583
_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  0.301  0.532  0.273  1.0
  Li  Li1  1  0.699  0.468  0.727  1.0
  Fe  Fe2  1  0.791  0.755  0.146  1.0
  Fe  Fe3  1  0.209  0.245  0.854  1.0
  P  P4  1  0.690  0.258  0.073  1.0
  P  P5  1  0.310  0.742  0.927  1.0
  C  C6  1  0.730  0.728  0.436  1.0
  C  C7  1  0.270  0.272  0.564  1.0
  O  O8  1  0.529  0.764  0.354  1.0
  O  O9  1  0.950  0.708  0.360  1.0
  O  O10  1  0.285  0.284  0.422  1.0
  O  O11  1  0.677  0.448  0.177  1.0
  O  O12  1  0.815  0.062  0.155  1.0
  O  O13  1  0.149  0.681  0.076  1.0
  O  O14  1  0.407  0.217  0.032  1.0
  O  O15  1  0.593  0.783  0.968  1.0
  O  O16  1  0.851  0.319  0.924  1.0
  O  O17  1  0.323  0.552  0.823  1.0
  O  O18  1  0.185  0.938  0.845  1.0
  O  O19  1  0.715  0.716  0.578  1.0
  O  O20  1  0.471  0.236  0.646  1.0
  O  O21  1  0.050  0.292  0.640  1.0
[/CIF]
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The compound described by LiFeCPO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. 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(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. There are seven 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 T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar 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(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   6.320
_cell_length_c   8.874
_cell_angle_alpha   86.986
_cell_angle_beta   87.395
_cell_angle_gamma   87.018
_symmetry_Int_Tables_number   1
_cell_volume   287.583
_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  0.301  0.532  0.273  1.0
  Li  Li1  1  0.699  0.468  0.727  1.0
  Fe  Fe2  1  0.791  0.755  0.146  1.0
  Fe  Fe3  1  0.209  0.245  0.854  1.0
  P  P4  1  0.690  0.258  0.073  1.0
  P  P5  1  0.310  0.742  0.927  1.0
  C  C6  1  0.730  0.728  0.436  1.0
  C  C7  1  0.270  0.272  0.564  1.0
  O  O8  1  0.529  0.764  0.354  1.0
  O  O9  1  0.950  0.708  0.360  1.0
  O  O10  1  0.285  0.284  0.422  1.0
  O  O11  1  0.677  0.448  0.177  1.0
  O  O12  1  0.815  0.062  0.155  1.0
  O  O13  1  0.149  0.681  0.076  1.0
  O  O14  1  0.407  0.217  0.032  1.0
  O  O15  1  0.593  0.783  0.968  1.0
  O  O16  1  0.851  0.319  0.924  1.0
  O  O17  1  0.323  0.552  0.823  1.0
  O  O18  1  0.185  0.938  0.845  1.0
  O  O19  1  0.715  0.716  0.578  1.0
  O  O20  1  0.471  0.236  0.646  1.0
  O  O21  1  0.050  0.292  0.640  1.0
[/CIF]
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