The compound described by Li2FeCPO7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. Fe(1) is bonded to one O(1), one O(3), 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, corners with two equivalent Li(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. 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 three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-48°. 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 distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(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 trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.470
_cell_length_c   8.342
_cell_angle_alpha   90.008
_cell_angle_beta   96.488
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   274.098
_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
  C  C0  1  0.326  0.252  0.048  1.0
  C  C1  1  0.674  0.751  0.952  1.0
  Fe  Fe2  1  0.203  0.242  0.330  1.0
  Fe  Fe3  1  0.797  0.742  0.670  1.0
  Li  Li4  1  0.210  0.755  0.098  1.0
  Li  Li5  1  0.790  0.256  0.902  1.0
  Li  Li6  1  0.729  0.536  0.273  1.0
  Li  Li7  1  0.271  0.036  0.727  1.0
  O  O8  1  0.078  0.237  0.075  1.0
  O  O9  1  0.922  0.737  0.925  1.0
  O  O10  1  0.596  0.725  0.090  1.0
  O  O11  1  0.404  0.225  0.910  1.0
  O  O12  1  0.489  0.290  0.177  1.0
  O  O13  1  0.511  0.790  0.823  1.0
  O  O14  1  0.208  0.936  0.303  1.0
  O  O15  1  0.793  0.436  0.697  1.0
  O  O16  1  0.152  0.564  0.309  1.0
  O  O17  1  0.848  0.064  0.691  1.0
  O  O18  1  0.869  0.270  0.428  1.0
  O  O19  1  0.131  0.770  0.572  1.0
  O  O20  1  0.565  0.717  0.461  1.0
  O  O21  1  0.435  0.217  0.539  1.0
  P  P22  1  0.263  0.748  0.417  1.0
  P  P23  1  0.737  0.248  0.583  1.0
[/CIF]
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The compound described by Li2FeCPO7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-72°. Fe(1) is bonded to one O(1), one O(3), 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, corners with two equivalent Li(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. 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 three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-48°. 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 distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(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 trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.470
_cell_length_c   8.342
_cell_angle_alpha   90.008
_cell_angle_beta   96.488
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   274.098
_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
  C  C0  1  0.326  0.252  0.048  1.0
  C  C1  1  0.674  0.751  0.952  1.0
  Fe  Fe2  1  0.203  0.242  0.330  1.0
  Fe  Fe3  1  0.797  0.742  0.670  1.0
  Li  Li4  1  0.210  0.755  0.098  1.0
  Li  Li5  1  0.790  0.256  0.902  1.0
  Li  Li6  1  0.729  0.536  0.273  1.0
  Li  Li7  1  0.271  0.036  0.727  1.0
  O  O8  1  0.078  0.237  0.075  1.0
  O  O9  1  0.922  0.737  0.925  1.0
  O  O10  1  0.596  0.725  0.090  1.0
  O  O11  1  0.404  0.225  0.910  1.0
  O  O12  1  0.489  0.290  0.177  1.0
  O  O13  1  0.511  0.790  0.823  1.0
  O  O14  1  0.208  0.936  0.303  1.0
  O  O15  1  0.793  0.436  0.697  1.0
  O  O16  1  0.152  0.564  0.309  1.0
  O  O17  1  0.848  0.064  0.691  1.0
  O  O18  1  0.869  0.270  0.428  1.0
  O  O19  1  0.131  0.770  0.572  1.0
  O  O20  1  0.565  0.717  0.461  1.0
  O  O21  1  0.435  0.217  0.539  1.0
  P  P22  1  0.263  0.748  0.417  1.0
  P  P23  1  0.737  0.248  0.583  1.0
[/CIF]
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