The material described by Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-78°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   6.343
_cell_length_c   8.506
_cell_angle_alpha   96.092
_cell_angle_beta   93.046
_cell_angle_gamma   94.253
_symmetry_Int_Tables_number   1
_cell_volume   270.385
_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  0.966  0.270  1.0
  Li  Li1  1  0.357  0.483  0.284  1.0
  Li  Li2  1  0.643  0.517  0.716  1.0
  Li  Li3  1  0.750  0.034  0.730  1.0
  Fe  Fe4  1  0.190  0.748  0.850  1.0
  Fe  Fe5  1  0.810  0.252  0.150  1.0
  P  P6  1  0.288  0.258  0.922  1.0
  P  P7  1  0.712  0.742  0.078  1.0
  C  C8  1  0.257  0.752  0.560  1.0
  C  C9  1  0.743  0.248  0.440  1.0
  O  O10  1  0.026  0.720  0.616  1.0
  O  O11  1  0.175  0.326  0.086  1.0
  O  O12  1  0.117  0.059  0.842  1.0
  O  O13  1  0.286  0.441  0.817  1.0
  O  O14  1  0.297  0.749  0.414  1.0
  O  O15  1  0.419  0.800  0.053  1.0
  O  O16  1  0.543  0.214  0.329  1.0
  O  O17  1  0.457  0.786  0.671  1.0
  O  O18  1  0.581  0.200  0.947  1.0
  O  O19  1  0.703  0.251  0.586  1.0
  O  O20  1  0.714  0.559  0.183  1.0
  O  O21  1  0.825  0.674  0.914  1.0
  O  O22  1  0.974  0.280  0.384  1.0
  O  O23  1  0.883  0.941  0.158  1.0
[/CIF]
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The material described by Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-78°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   6.343
_cell_length_c   8.506
_cell_angle_alpha   96.092
_cell_angle_beta   93.046
_cell_angle_gamma   94.253
_symmetry_Int_Tables_number   1
_cell_volume   270.385
_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  0.966  0.270  1.0
  Li  Li1  1  0.357  0.483  0.284  1.0
  Li  Li2  1  0.643  0.517  0.716  1.0
  Li  Li3  1  0.750  0.034  0.730  1.0
  Fe  Fe4  1  0.190  0.748  0.850  1.0
  Fe  Fe5  1  0.810  0.252  0.150  1.0
  P  P6  1  0.288  0.258  0.922  1.0
  P  P7  1  0.712  0.742  0.078  1.0
  C  C8  1  0.257  0.752  0.560  1.0
  C  C9  1  0.743  0.248  0.440  1.0
  O  O10  1  0.026  0.720  0.616  1.0
  O  O11  1  0.175  0.326  0.086  1.0
  O  O12  1  0.117  0.059  0.842  1.0
  O  O13  1  0.286  0.441  0.817  1.0
  O  O14  1  0.297  0.749  0.414  1.0
  O  O15  1  0.419  0.800  0.053  1.0
  O  O16  1  0.543  0.214  0.329  1.0
  O  O17  1  0.457  0.786  0.671  1.0
  O  O18  1  0.581  0.200  0.947  1.0
  O  O19  1  0.703  0.251  0.586  1.0
  O  O20  1  0.714  0.559  0.183  1.0
  O  O21  1  0.825  0.674  0.914  1.0
  O  O22  1  0.974  0.280  0.384  1.0
  O  O23  1  0.883  0.941  0.158  1.0
[/CIF]
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