The structure described by Li2Fe(CO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the second Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. Fe(1) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form distorted FeO6 pentagonal pyramids that share corners with four Li(1,1)O4 tetrahedra and edges with two Li(1,1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six 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 rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth 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 fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.680
_cell_length_b   6.365
_cell_length_c   5.407
_cell_angle_alpha   64.874
_cell_angle_beta   71.809
_cell_angle_gamma   82.393
_symmetry_Int_Tables_number   1
_cell_volume   256.910
_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  0.671  0.048  0.478  1.0
  Li  Li1  1  0.171  0.452  0.778  1.0
  Li  Li2  1  0.829  0.548  0.398  1.0
  Li  Li3  1  0.329  0.952  0.198  1.0
  Fe  Fe4  1  0.500  0.500  0.130  1.0
  Fe  Fe5  1  0.000  1.000  0.880  1.0
  C  C6  1  0.698  0.900  0.006  1.0
  C  C7  1  0.198  0.600  0.157  1.0
  C  C8  1  0.802  0.400  0.955  1.0
  C  C9  1  0.302  0.100  0.606  1.0
  O  O10  1  0.800  0.959  0.753  1.0
  O  O11  1  0.754  0.896  0.207  1.0
  O  O12  1  0.550  0.845  0.055  1.0
  O  O13  1  0.050  0.654  0.150  1.0
  O  O14  1  0.253  0.604  0.354  1.0
  O  O15  1  0.300  0.542  0.962  1.0
  O  O16  1  0.701  0.459  0.802  1.0
  O  O17  1  0.746  0.396  0.211  1.0
  O  O18  1  0.950  0.344  0.856  1.0
  O  O19  1  0.450  0.155  0.451  1.0
  O  O20  1  0.246  0.104  0.857  1.0
  O  O21  1  0.200  0.042  0.512  1.0
[/CIF]
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The structure described by Li2Fe(CO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the second Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. Fe(1) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form distorted FeO6 pentagonal pyramids that share corners with four Li(1,1)O4 tetrahedra and edges with two Li(1,1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six 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 rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth 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 fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.680
_cell_length_b   6.365
_cell_length_c   5.407
_cell_angle_alpha   64.874
_cell_angle_beta   71.809
_cell_angle_gamma   82.393
_symmetry_Int_Tables_number   1
_cell_volume   256.910
_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  0.671  0.048  0.478  1.0
  Li  Li1  1  0.171  0.452  0.778  1.0
  Li  Li2  1  0.829  0.548  0.398  1.0
  Li  Li3  1  0.329  0.952  0.198  1.0
  Fe  Fe4  1  0.500  0.500  0.130  1.0
  Fe  Fe5  1  0.000  1.000  0.880  1.0
  C  C6  1  0.698  0.900  0.006  1.0
  C  C7  1  0.198  0.600  0.157  1.0
  C  C8  1  0.802  0.400  0.955  1.0
  C  C9  1  0.302  0.100  0.606  1.0
  O  O10  1  0.800  0.959  0.753  1.0
  O  O11  1  0.754  0.896  0.207  1.0
  O  O12  1  0.550  0.845  0.055  1.0
  O  O13  1  0.050  0.654  0.150  1.0
  O  O14  1  0.253  0.604  0.354  1.0
  O  O15  1  0.300  0.542  0.962  1.0
  O  O16  1  0.701  0.459  0.802  1.0
  O  O17  1  0.746  0.396  0.211  1.0
  O  O18  1  0.950  0.344  0.856  1.0
  O  O19  1  0.450  0.155  0.451  1.0
  O  O20  1  0.246  0.104  0.857  1.0
  O  O21  1  0.200  0.042  0.512  1.0
[/CIF]
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