The compound described by LiFe2(CO3)4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), one O(19), one O(2), and one O(21) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(3)O6 pentagonal pyramids and  an edgeedge with one Fe(2)O6 pentagonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(20), and one O(22) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 pentagonal pyramids and  an edgeedge with one Fe(4)O6 pentagonal pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(22), and one O(4) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(17), one O(19), one O(2), one O(24), one O(5), and one O(7) atom to form distorted FeO6 pentagonal pyramids that share  an edgeedge with one Li(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(21), one O(3), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(18), one O(20), one O(23), one O(6), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  an edgeedge with one Li(2)O4 trigonal pyramid. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(6), and one O(8) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(17), and one O(19) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(18), and one O(20) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(23) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Fe(3) and one C(1) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one C(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(4) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Fe(3) and one C(1) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one Fe(1) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(7) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(8) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one Fe(2) and one C(5) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Fe(4) and one C(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one C(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one C(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(7) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(8) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   6.813
_cell_length_c   7.953
_cell_angle_alpha   85.165
_cell_angle_beta   76.949
_cell_angle_gamma   66.547
_symmetry_Int_Tables_number   1
_cell_volume   264.130
_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
  C  C0  1  0.343  0.623  0.785  1.0
  C  C1  1  0.869  0.122  0.710  1.0
  C  C2  1  0.710  0.869  0.284  1.0
  C  C3  1  0.803  0.357  0.209  1.0
  Fe  Fe4  1  0.637  0.518  0.505  1.0
  Fe  Fe5  1  0.910  0.975  0.998  1.0
  Li  Li6  1  0.233  0.535  0.177  1.0
  O  O7  1  0.186  0.678  0.939  1.0
  O  O8  1  0.599  0.587  0.758  1.0
  O  O9  1  0.098  0.059  0.761  1.0
  O  O10  1  0.677  0.086  0.823  1.0
  O  O11  1  0.833  0.209  0.566  1.0
  O  O12  1  0.253  0.597  0.655  1.0
  O  O13  1  0.598  0.813  0.427  1.0
  O  O14  1  0.953  0.422  0.276  1.0
  O  O15  1  0.582  0.947  0.158  1.0
  O  O16  1  0.963  0.852  0.248  1.0
  O  O17  1  0.548  0.414  0.292  1.0
  O  O18  1  0.900  0.248  0.069  1.0
[/CIF]
.
The compound described by LiFe2(CO3)4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), one O(19), one O(2), and one O(21) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(3)O6 pentagonal pyramids and  an edgeedge with one Fe(2)O6 pentagonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(20), and one O(22) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 pentagonal pyramids and  an edgeedge with one Fe(4)O6 pentagonal pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(22), and one O(4) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(17), one O(19), one O(2), one O(24), one O(5), and one O(7) atom to form distorted FeO6 pentagonal pyramids that share  an edgeedge with one Li(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(21), one O(3), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(18), one O(20), one O(23), one O(6), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  an edgeedge with one Li(2)O4 trigonal pyramid. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(6), and one O(8) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(13), one O(17), and one O(19) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(18), and one O(20) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(23) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Fe(3) and one C(1) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one C(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(4) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Fe(3) and one C(1) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one Fe(1) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(7) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(8) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one Fe(2) and one C(5) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Fe(4) and one C(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one C(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one C(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one C(7) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(8) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   6.813
_cell_length_c   7.953
_cell_angle_alpha   85.165
_cell_angle_beta   76.949
_cell_angle_gamma   66.547
_symmetry_Int_Tables_number   1
_cell_volume   264.130
_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
  C  C0  1  0.343  0.623  0.785  1.0
  C  C1  1  0.869  0.122  0.710  1.0
  C  C2  1  0.710  0.869  0.284  1.0
  C  C3  1  0.803  0.357  0.209  1.0
  Fe  Fe4  1  0.637  0.518  0.505  1.0
  Fe  Fe5  1  0.910  0.975  0.998  1.0
  Li  Li6  1  0.233  0.535  0.177  1.0
  O  O7  1  0.186  0.678  0.939  1.0
  O  O8  1  0.599  0.587  0.758  1.0
  O  O9  1  0.098  0.059  0.761  1.0
  O  O10  1  0.677  0.086  0.823  1.0
  O  O11  1  0.833  0.209  0.566  1.0
  O  O12  1  0.253  0.597  0.655  1.0
  O  O13  1  0.598  0.813  0.427  1.0
  O  O14  1  0.953  0.422  0.276  1.0
  O  O15  1  0.582  0.947  0.158  1.0
  O  O16  1  0.963  0.852  0.248  1.0
  O  O17  1  0.548  0.414  0.292  1.0
  O  O18  1  0.900  0.248  0.069  1.0
[/CIF]
.