The crystal structure described by LiFeCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with five equivalent O(4)Li2FeC tetrahedra, and edges with two equivalent O(1)LiFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one C(1) atom to form distorted OLi2FeC tetrahedra that share corners with two equivalent O(4)Li2FeC tetrahedra and corners with five equivalent O(1)LiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.163
_cell_length_b   9.348
_cell_length_c   9.355
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.609
_cell_formula_units_Z   4
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  0.308  0.901  1.0
  Li  Li1  1  0.750  0.808  0.599  1.0
  Li  Li2  1  0.250  0.192  0.401  1.0
  Li  Li3  1  0.750  0.692  0.099  1.0
  Fe  Fe4  1  0.250  0.930  0.885  1.0
  Fe  Fe5  1  0.750  0.430  0.615  1.0
  Fe  Fe6  1  0.250  0.570  0.385  1.0
  Fe  Fe7  1  0.750  0.070  0.115  1.0
  C  C8  1  0.250  0.627  0.836  1.0
  C  C9  1  0.750  0.127  0.664  1.0
  C  C10  1  0.250  0.873  0.336  1.0
  C  C11  1  0.750  0.373  0.164  1.0
  O  O12  1  0.250  0.115  0.996  1.0
  O  O13  1  0.250  0.628  0.971  1.0
  O  O14  1  0.250  0.502  0.764  1.0
  O  O15  1  0.250  0.745  0.761  1.0
  O  O16  1  0.750  0.245  0.739  1.0
  O  O17  1  0.750  0.002  0.736  1.0
  O  O18  1  0.750  0.128  0.529  1.0
  O  O19  1  0.750  0.615  0.504  1.0
  O  O20  1  0.250  0.385  0.496  1.0
  O  O21  1  0.250  0.872  0.471  1.0
  O  O22  1  0.250  0.998  0.264  1.0
  O  O23  1  0.250  0.755  0.261  1.0
  O  O24  1  0.750  0.255  0.239  1.0
  O  O25  1  0.750  0.498  0.236  1.0
  O  O26  1  0.750  0.372  0.029  1.0
  O  O27  1  0.750  0.885  0.004  1.0
[/CIF]
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The crystal structure described by LiFeCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with five equivalent O(4)Li2FeC tetrahedra, and edges with two equivalent O(1)LiFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one C(1) atom to form distorted OLi2FeC tetrahedra that share corners with two equivalent O(4)Li2FeC tetrahedra and corners with five equivalent O(1)LiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.163
_cell_length_b   9.348
_cell_length_c   9.355
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.609
_cell_formula_units_Z   4
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  0.308  0.901  1.0
  Li  Li1  1  0.750  0.808  0.599  1.0
  Li  Li2  1  0.250  0.192  0.401  1.0
  Li  Li3  1  0.750  0.692  0.099  1.0
  Fe  Fe4  1  0.250  0.930  0.885  1.0
  Fe  Fe5  1  0.750  0.430  0.615  1.0
  Fe  Fe6  1  0.250  0.570  0.385  1.0
  Fe  Fe7  1  0.750  0.070  0.115  1.0
  C  C8  1  0.250  0.627  0.836  1.0
  C  C9  1  0.750  0.127  0.664  1.0
  C  C10  1  0.250  0.873  0.336  1.0
  C  C11  1  0.750  0.373  0.164  1.0
  O  O12  1  0.250  0.115  0.996  1.0
  O  O13  1  0.250  0.628  0.971  1.0
  O  O14  1  0.250  0.502  0.764  1.0
  O  O15  1  0.250  0.745  0.761  1.0
  O  O16  1  0.750  0.245  0.739  1.0
  O  O17  1  0.750  0.002  0.736  1.0
  O  O18  1  0.750  0.128  0.529  1.0
  O  O19  1  0.750  0.615  0.504  1.0
  O  O20  1  0.250  0.385  0.496  1.0
  O  O21  1  0.250  0.872  0.471  1.0
  O  O22  1  0.250  0.998  0.264  1.0
  O  O23  1  0.250  0.755  0.261  1.0
  O  O24  1  0.750  0.255  0.239  1.0
  O  O25  1  0.750  0.498  0.236  1.0
  O  O26  1  0.750  0.372  0.029  1.0
  O  O27  1  0.750  0.885  0.004  1.0
[/CIF]
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