The material structure described by Li2Fe2(CO3)3 crystallizes in the monoclinic Cm 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(4), one O(5), and one O(6) atom. In the second Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the third Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four O(6,6) atoms. In the fourth Fe site, Fe(3) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(3); and four O(5,5) atoms. There are four 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(4) atoms. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. In the third C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two O(5,5) atoms. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two O(6,6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(3), and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(3), and one C(1) atom. In the third O site, O(2) is bonded in a linear geometry to one Fe(2) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted linear geometry to one Fe(3) and one C(3) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. In the eighth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLiFe2C trigonal pyramids. In the ninth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLiFe2C trigonal pyramids. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. is represented by the CIF card [CIF]
data_Li2Fe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   6.053
_cell_length_c   6.053
_cell_angle_alpha   108.253
_cell_angle_beta   90.031
_cell_angle_gamma   90.031
_symmetry_Int_Tables_number   1
_cell_volume   175.535
_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  0.500  0.760  0.760  1.0
  C  C1  1  0.000  0.121  0.526  1.0
  C  C2  1  0.000  0.526  0.121  1.0
  Fe  Fe3  1  0.500  0.406  0.406  1.0
  Fe  Fe4  1  1.000  0.072  0.072  1.0
  Li  Li5  1  0.500  0.283  0.881  1.0
  Li  Li6  1  0.500  0.881  0.283  1.0
  O  O7  1  0.500  0.943  0.943  1.0
  O  O8  1  0.000  0.101  0.727  1.0
  O  O9  1  0.000  0.727  0.101  1.0
  O  O10  1  0.500  0.550  0.773  1.0
  O  O11  1  0.500  0.773  0.550  1.0
  O  O12  1  0.780  0.130  0.411  1.0
  O  O13  1  0.780  0.411  0.130  1.0
  O  O14  1  0.220  0.130  0.411  1.0
  O  O15  1  0.220  0.411  0.130  1.0
[/CIF]
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The material structure described by Li2Fe2(CO3)3 crystallizes in the monoclinic Cm 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(4), one O(5), and one O(6) atom. In the second Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Fe site, Fe(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the third Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four O(6,6) atoms. In the fourth Fe site, Fe(3) is bonded in a 8-coordinate geometry to two O(1,1); two equivalent O(3); and four O(5,5) atoms. There are four 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(4) atoms. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. In the third C site, C(2) is bonded in a trigonal planar geometry to one O(2) and two O(5,5) atoms. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two O(6,6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(3), and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Fe(3), and one C(1) atom. In the third O site, O(2) is bonded in a linear geometry to one Fe(2) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted linear geometry to one Fe(3) and one C(3) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the seventh O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. In the eighth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLiFe2C trigonal pyramids. In the ninth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLiFe2C trigonal pyramids. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one C(2) atom. is represented by the CIF card [CIF]
data_Li2Fe2(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   6.053
_cell_length_c   6.053
_cell_angle_alpha   108.253
_cell_angle_beta   90.031
_cell_angle_gamma   90.031
_symmetry_Int_Tables_number   1
_cell_volume   175.535
_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  0.500  0.760  0.760  1.0
  C  C1  1  0.000  0.121  0.526  1.0
  C  C2  1  0.000  0.526  0.121  1.0
  Fe  Fe3  1  0.500  0.406  0.406  1.0
  Fe  Fe4  1  1.000  0.072  0.072  1.0
  Li  Li5  1  0.500  0.283  0.881  1.0
  Li  Li6  1  0.500  0.881  0.283  1.0
  O  O7  1  0.500  0.943  0.943  1.0
  O  O8  1  0.000  0.101  0.727  1.0
  O  O9  1  0.000  0.727  0.101  1.0
  O  O10  1  0.500  0.550  0.773  1.0
  O  O11  1  0.500  0.773  0.550  1.0
  O  O12  1  0.780  0.130  0.411  1.0
  O  O13  1  0.780  0.411  0.130  1.0
  O  O14  1  0.220  0.130  0.411  1.0
  O  O15  1  0.220  0.411  0.130  1.0
[/CIF]
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