The material structure described by LiFe2(CO3)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(18), one O(3), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. In the second Fe site, Fe(2) is bonded to one O(11), one O(16), one O(17), one O(3), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(15), one O(4), one O(6), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(15), one O(18), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(8) atom. 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. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(9) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(16) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(4) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one C(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one C(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(3), and one C(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one C(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one C(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Fe(3), one Fe(4), and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(6) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(6) atom. is represented by the CIF card [CIF]
data_LiFe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.518
_cell_length_b   7.607
_cell_length_c   7.642
_cell_angle_alpha   111.112
_cell_angle_beta   106.786
_cell_angle_gamma   107.536
_symmetry_Int_Tables_number   1
_cell_volume   347.856
_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  0.303  0.604  0.855  1.0
  Li  Li1  1  0.791  0.817  0.816  1.0
  Fe  Fe2  1  0.039  0.545  0.163  1.0
  Fe  Fe3  1  0.161  0.047  0.539  1.0
  Fe  Fe4  1  0.443  0.437  0.432  1.0
  Fe  Fe5  1  0.545  0.165  0.036  1.0
  C  C6  1  0.181  0.259  0.942  1.0
  C  C7  1  0.257  0.935  0.165  1.0
  C  C8  1  0.392  0.804  0.598  1.0
  C  C9  1  0.600  0.419  0.817  1.0
  C  C10  1  0.804  0.601  0.411  1.0
  C  C11  1  0.934  0.170  0.242  1.0
  O  O12  1  0.130  0.414  0.956  1.0
  O  O13  1  0.077  0.773  0.085  1.0
  O  O14  1  0.068  0.075  0.785  1.0
  O  O15  1  0.085  0.348  0.291  1.0
  O  O16  1  0.395  0.982  0.710  1.0
  O  O17  1  0.338  0.734  0.400  1.0
  O  O18  1  0.444  0.698  0.685  1.0
  O  O19  1  0.365  0.923  0.059  1.0
  O  O20  1  0.405  0.366  0.770  1.0
  O  O21  1  0.353  0.304  0.092  1.0
  O  O22  1  0.319  0.099  0.341  1.0
  O  O23  1  0.710  0.392  0.969  1.0
  O  O24  1  0.723  0.700  0.505  1.0
  O  O25  1  0.687  0.494  0.724  1.0
  O  O26  1  0.726  0.395  0.335  1.0
  O  O27  1  0.966  0.698  0.389  1.0
  O  O28  1  0.939  0.089  0.359  1.0
  O  O29  1  0.771  0.073  0.056  1.0
[/CIF]
.
The material structure described by LiFe2(CO3)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(18), one O(3), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(16), one O(2), one O(4), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. In the second Fe site, Fe(2) is bonded to one O(11), one O(16), one O(17), one O(3), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(15), one O(4), one O(6), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(15), one O(18), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(8) atom. 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. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(9) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(16) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(4) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one C(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(3), and one C(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(3), and one C(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one C(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one C(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Fe(3), one Fe(4), and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(6) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(6) atom. is represented by the CIF card [CIF]
data_LiFe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.518
_cell_length_b   7.607
_cell_length_c   7.642
_cell_angle_alpha   111.112
_cell_angle_beta   106.786
_cell_angle_gamma   107.536
_symmetry_Int_Tables_number   1
_cell_volume   347.856
_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  0.303  0.604  0.855  1.0
  Li  Li1  1  0.791  0.817  0.816  1.0
  Fe  Fe2  1  0.039  0.545  0.163  1.0
  Fe  Fe3  1  0.161  0.047  0.539  1.0
  Fe  Fe4  1  0.443  0.437  0.432  1.0
  Fe  Fe5  1  0.545  0.165  0.036  1.0
  C  C6  1  0.181  0.259  0.942  1.0
  C  C7  1  0.257  0.935  0.165  1.0
  C  C8  1  0.392  0.804  0.598  1.0
  C  C9  1  0.600  0.419  0.817  1.0
  C  C10  1  0.804  0.601  0.411  1.0
  C  C11  1  0.934  0.170  0.242  1.0
  O  O12  1  0.130  0.414  0.956  1.0
  O  O13  1  0.077  0.773  0.085  1.0
  O  O14  1  0.068  0.075  0.785  1.0
  O  O15  1  0.085  0.348  0.291  1.0
  O  O16  1  0.395  0.982  0.710  1.0
  O  O17  1  0.338  0.734  0.400  1.0
  O  O18  1  0.444  0.698  0.685  1.0
  O  O19  1  0.365  0.923  0.059  1.0
  O  O20  1  0.405  0.366  0.770  1.0
  O  O21  1  0.353  0.304  0.092  1.0
  O  O22  1  0.319  0.099  0.341  1.0
  O  O23  1  0.710  0.392  0.969  1.0
  O  O24  1  0.723  0.700  0.505  1.0
  O  O25  1  0.687  0.494  0.724  1.0
  O  O26  1  0.726  0.395  0.335  1.0
  O  O27  1  0.966  0.698  0.389  1.0
  O  O28  1  0.939  0.089  0.359  1.0
  O  O29  1  0.771  0.073  0.056  1.0
[/CIF]
.