The material 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 in a distorted trigonal planar geometry to one O(13), one O(17), and one O(21) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(14), one O(18), and one O(22) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(15), one O(17), one O(24), and one O(8) atom. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one O(11), one O(14), one O(19), one O(21), one O(4), and one O(6) atom. In the third Fe site, Fe(3) is bonded in an octahedral geometry to one O(16), one O(18), one O(2), one O(23), one O(7), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in an octahedral geometry to one O(12), one O(13), one O(20), one O(22), one O(3), and one O(5) atom. 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(3), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(6), 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(12), and one O(5) 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(20) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(19) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(18), 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(17), 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 an L-shaped geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Fe(3) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(3) and one C(2) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one C(1) 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 a 2-coordinate geometry to one Fe(2) and one C(3) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(4) and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(7) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one Fe(2) and one C(6) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one Fe(4) and one C(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(7) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(8) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Fe(3) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Fe(1) and one C(8) atom. is represented by the CIF file [CIF]
data_LiFe2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   6.912
_cell_length_c   7.680
_cell_angle_alpha   89.568
_cell_angle_beta   87.783
_cell_angle_gamma   68.849
_symmetry_Int_Tables_number   1
_cell_volume   255.396
_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  0.741  0.134  0.267  1.0
  C  C1  1  0.748  0.364  0.762  1.0
  C  C2  1  0.239  0.645  0.245  1.0
  C  C3  1  0.276  0.863  0.729  1.0
  Fe  Fe4  1  0.004  0.005  0.998  1.0
  Fe  Fe5  1  0.490  0.484  0.502  1.0
  Li  Li6  1  0.802  0.808  0.564  1.0
  O  O7  1  0.632  0.079  0.137  1.0
  O  O8  1  0.607  0.192  0.415  1.0
  O  O9  1  0.487  0.388  0.746  1.0
  O  O10  1  0.998  0.120  0.242  1.0
  O  O11  1  0.881  0.292  0.897  1.0
  O  O12  1  0.858  0.423  0.626  1.0
  O  O13  1  0.107  0.620  0.388  1.0
  O  O14  1  0.118  0.719  0.106  1.0
  O  O15  1  0.015  0.878  0.746  1.0
  O  O16  1  0.508  0.582  0.258  1.0
  O  O17  1  0.429  0.786  0.591  1.0
  O  O18  1  0.372  0.929  0.859  1.0
[/CIF]
.
The material 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 in a distorted trigonal planar geometry to one O(13), one O(17), and one O(21) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(14), one O(18), and one O(22) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(15), one O(17), one O(24), and one O(8) atom. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one O(11), one O(14), one O(19), one O(21), one O(4), and one O(6) atom. In the third Fe site, Fe(3) is bonded in an octahedral geometry to one O(16), one O(18), one O(2), one O(23), one O(7), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in an octahedral geometry to one O(12), one O(13), one O(20), one O(22), one O(3), and one O(5) atom. 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(3), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(6), 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(12), and one O(5) 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(20) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(19) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(18), 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(17), 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 an L-shaped geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Fe(3) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(4) and one C(4) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(2) and one C(3) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(3) and one C(2) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one C(1) 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 a 2-coordinate geometry to one Fe(2) and one C(3) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(4) and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(7) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one Fe(2) and one C(6) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one Fe(4) and one C(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one C(7) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one C(8) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Fe(3) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Fe(1) and one C(8) atom. is represented by the CIF file [CIF]
data_LiFe2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   6.912
_cell_length_c   7.680
_cell_angle_alpha   89.568
_cell_angle_beta   87.783
_cell_angle_gamma   68.849
_symmetry_Int_Tables_number   1
_cell_volume   255.396
_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  0.741  0.134  0.267  1.0
  C  C1  1  0.748  0.364  0.762  1.0
  C  C2  1  0.239  0.645  0.245  1.0
  C  C3  1  0.276  0.863  0.729  1.0
  Fe  Fe4  1  0.004  0.005  0.998  1.0
  Fe  Fe5  1  0.490  0.484  0.502  1.0
  Li  Li6  1  0.802  0.808  0.564  1.0
  O  O7  1  0.632  0.079  0.137  1.0
  O  O8  1  0.607  0.192  0.415  1.0
  O  O9  1  0.487  0.388  0.746  1.0
  O  O10  1  0.998  0.120  0.242  1.0
  O  O11  1  0.881  0.292  0.897  1.0
  O  O12  1  0.858  0.423  0.626  1.0
  O  O13  1  0.107  0.620  0.388  1.0
  O  O14  1  0.118  0.719  0.106  1.0
  O  O15  1  0.015  0.878  0.746  1.0
  O  O16  1  0.508  0.582  0.258  1.0
  O  O17  1  0.429  0.786  0.591  1.0
  O  O18  1  0.372  0.929  0.859  1.0
[/CIF]
.