The crystal structure described by LiFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. is represented by the CIF file [CIF]
data_LiFe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.620
_cell_length_b   4.621
_cell_length_c   5.617
_cell_angle_alpha   65.715
_cell_angle_beta   89.994
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   91.431
_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  0.246  0.508  0.738  1.0
  C  C1  1  0.754  0.492  0.262  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.739  0.221  0.261  1.0
  O  O5  1  0.961  0.521  0.739  1.0
  O  O6  1  0.518  0.222  0.739  1.0
  O  O7  1  0.482  0.778  0.261  1.0
  O  O8  1  0.039  0.479  0.261  1.0
  O  O9  1  0.261  0.779  0.739  1.0
[/CIF]
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The crystal structure described by LiFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. is represented by the CIF file [CIF]
data_LiFe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.620
_cell_length_b   4.621
_cell_length_c   5.617
_cell_angle_alpha   65.715
_cell_angle_beta   89.994
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   91.431
_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  0.246  0.508  0.738  1.0
  C  C1  1  0.754  0.492  0.262  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.739  0.221  0.261  1.0
  O  O5  1  0.961  0.521  0.739  1.0
  O  O6  1  0.518  0.222  0.739  1.0
  O  O7  1  0.482  0.778  0.261  1.0
  O  O8  1  0.039  0.479  0.261  1.0
  O  O9  1  0.261  0.779  0.739  1.0
[/CIF]
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