The structure described by Li2FeCO5 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)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 are 64°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. Fe(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-61°. C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 tetrahedra that share corners with three equivalent O(2)Li3Fe2 square pyramids, corners with three equivalent O(1)Li2Fe2 tetrahedra, and  an edgeedge with one O(2)Li3Fe2 square pyramid. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share corners with two equivalent O(2)Li3Fe2 square pyramids, corners with three equivalent O(1)Li2Fe2 tetrahedra, edges with three equivalent O(2)Li3Fe2 square pyramids, and  an edgeedge with one O(1)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li2FeCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.915
_cell_length_b   9.341
_cell_length_c   12.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   334.650
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.008  0.780  1.0
  Li  Li3  1  0.000  0.492  0.280  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.000  0.508  0.720  1.0
  Li  Li7  1  0.000  0.992  0.220  1.0
  Fe  Fe8  1  0.500  0.246  0.613  1.0
  Fe  Fe9  1  0.500  0.254  0.113  1.0
  Fe  Fe10  1  0.500  0.746  0.887  1.0
  Fe  Fe11  1  0.500  0.754  0.387  1.0
  C  C12  1  0.500  0.229  0.361  1.0
  C  C13  1  0.500  0.271  0.861  1.0
  C  C14  1  0.500  0.729  0.139  1.0
  C  C15  1  0.500  0.771  0.639  1.0
  O  O16  1  0.000  0.120  0.642  1.0
  O  O17  1  0.000  0.126  0.080  1.0
  O  O18  1  0.500  0.134  0.861  1.0
  O  O19  1  0.500  0.156  0.270  1.0
  O  O20  1  0.500  0.155  0.452  1.0
  O  O21  1  0.500  0.345  0.952  1.0
  O  O22  1  0.500  0.344  0.770  1.0
  O  O23  1  0.500  0.366  0.361  1.0
  O  O24  1  0.000  0.374  0.580  1.0
  O  O25  1  0.000  0.380  0.142  1.0
  O  O26  1  0.000  0.620  0.858  1.0
  O  O27  1  0.000  0.626  0.420  1.0
  O  O28  1  0.500  0.634  0.639  1.0
  O  O29  1  0.500  0.656  0.230  1.0
  O  O30  1  0.500  0.655  0.048  1.0
  O  O31  1  0.500  0.845  0.548  1.0
  O  O32  1  0.500  0.844  0.730  1.0
  O  O33  1  0.500  0.866  0.139  1.0
  O  O34  1  0.000  0.874  0.920  1.0
  O  O35  1  0.000  0.880  0.358  1.0
[/CIF]
.
The structure described by Li2FeCO5 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)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 are 64°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. Fe(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-61°. C(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 tetrahedra that share corners with three equivalent O(2)Li3Fe2 square pyramids, corners with three equivalent O(1)Li2Fe2 tetrahedra, and  an edgeedge with one O(2)Li3Fe2 square pyramid. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share corners with two equivalent O(2)Li3Fe2 square pyramids, corners with three equivalent O(1)Li2Fe2 tetrahedra, edges with three equivalent O(2)Li3Fe2 square pyramids, and  an edgeedge with one O(1)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li2FeCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.915
_cell_length_b   9.341
_cell_length_c   12.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   334.650
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.008  0.780  1.0
  Li  Li3  1  0.000  0.492  0.280  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.000  0.508  0.720  1.0
  Li  Li7  1  0.000  0.992  0.220  1.0
  Fe  Fe8  1  0.500  0.246  0.613  1.0
  Fe  Fe9  1  0.500  0.254  0.113  1.0
  Fe  Fe10  1  0.500  0.746  0.887  1.0
  Fe  Fe11  1  0.500  0.754  0.387  1.0
  C  C12  1  0.500  0.229  0.361  1.0
  C  C13  1  0.500  0.271  0.861  1.0
  C  C14  1  0.500  0.729  0.139  1.0
  C  C15  1  0.500  0.771  0.639  1.0
  O  O16  1  0.000  0.120  0.642  1.0
  O  O17  1  0.000  0.126  0.080  1.0
  O  O18  1  0.500  0.134  0.861  1.0
  O  O19  1  0.500  0.156  0.270  1.0
  O  O20  1  0.500  0.155  0.452  1.0
  O  O21  1  0.500  0.345  0.952  1.0
  O  O22  1  0.500  0.344  0.770  1.0
  O  O23  1  0.500  0.366  0.361  1.0
  O  O24  1  0.000  0.374  0.580  1.0
  O  O25  1  0.000  0.380  0.142  1.0
  O  O26  1  0.000  0.620  0.858  1.0
  O  O27  1  0.000  0.626  0.420  1.0
  O  O28  1  0.500  0.634  0.639  1.0
  O  O29  1  0.500  0.656  0.230  1.0
  O  O30  1  0.500  0.655  0.048  1.0
  O  O31  1  0.500  0.845  0.548  1.0
  O  O32  1  0.500  0.844  0.730  1.0
  O  O33  1  0.500  0.866  0.139  1.0
  O  O34  1  0.000  0.874  0.920  1.0
  O  O35  1  0.000  0.880  0.358  1.0
[/CIF]
.