The crystal structure described by LiFe2(CO3)3 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 2-coordinate geometry to one O(6), one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded in a distorted pentagonal pyramidal geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(1) atom to form distorted edge-sharing OLiFe2C trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Fe(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), two equivalent Fe(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one C(3) atom. is represented by the CIF file [CIF]
data_LiFe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   5.874
_cell_length_c   6.083
_cell_angle_alpha   71.583
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.937
_cell_formula_units_Z   1
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  0.500  0.226  0.190  1.0
  Fe  Fe1  1  0.000  0.077  0.911  1.0
  Fe  Fe2  1  0.500  0.409  0.603  1.0
  C  C3  1  0.000  0.540  0.864  1.0
  C  C4  1  0.000  0.150  0.449  1.0
  C  C5  1  0.500  0.757  0.243  1.0
  O  O6  1  0.000  0.737  0.901  1.0
  O  O7  1  0.000  0.111  0.256  1.0
  O  O8  1  0.222  0.421  0.853  1.0
  O  O9  1  0.223  0.164  0.558  1.0
  O  O10  1  0.500  0.765  0.457  1.0
  O  O11  1  0.500  0.946  0.068  1.0
  O  O12  1  0.500  0.537  0.236  1.0
  O  O13  1  0.778  0.421  0.853  1.0
  O  O14  1  0.777  0.164  0.558  1.0
[/CIF]
.
The crystal structure described by LiFe2(CO3)3 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 2-coordinate geometry to one O(6), one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded in a distorted pentagonal pyramidal geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(1) atom to form distorted edge-sharing OLiFe2C trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Fe(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), two equivalent Fe(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one C(3) atom. is represented by the CIF file [CIF]
data_LiFe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.984
_cell_length_b   5.874
_cell_length_c   6.083
_cell_angle_alpha   71.583
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.937
_cell_formula_units_Z   1
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  0.500  0.226  0.190  1.0
  Fe  Fe1  1  0.000  0.077  0.911  1.0
  Fe  Fe2  1  0.500  0.409  0.603  1.0
  C  C3  1  0.000  0.540  0.864  1.0
  C  C4  1  0.000  0.150  0.449  1.0
  C  C5  1  0.500  0.757  0.243  1.0
  O  O6  1  0.000  0.737  0.901  1.0
  O  O7  1  0.000  0.111  0.256  1.0
  O  O8  1  0.222  0.421  0.853  1.0
  O  O9  1  0.223  0.164  0.558  1.0
  O  O10  1  0.500  0.765  0.457  1.0
  O  O11  1  0.500  0.946  0.068  1.0
  O  O12  1  0.500  0.537  0.236  1.0
  O  O13  1  0.778  0.421  0.853  1.0
  O  O14  1  0.777  0.164  0.558  1.0
[/CIF]
.