The crystal structure described by Li3Fe(CO3)3 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Fe(1)O7 pentagonal bipyramids. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(3) atoms. Fe(1) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO7 pentagonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted water-like geometry to one Li(3), one Fe(1), and one C(2) atom. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one C(2) atom. In the third 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 fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   10.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.380
_symmetry_Int_Tables_number   1
_cell_volume   344.999
_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  0.087  0.087  0.000  1.0
  Li  Li1  1  0.351  0.394  0.250  1.0
  Li  Li2  1  0.196  0.752  0.250  1.0
  Li  Li3  1  0.087  0.087  0.500  1.0
  Li  Li4  1  0.752  0.196  0.750  1.0
  Li  Li5  1  0.394  0.351  0.750  1.0
  Fe  Fe6  1  0.688  0.152  0.250  1.0
  Fe  Fe7  1  0.152  0.688  0.750  1.0
  C  C8  1  0.560  0.153  0.011  1.0
  C  C9  1  0.744  0.735  0.250  1.0
  C  C10  1  0.560  0.153  0.489  1.0
  C  C11  1  0.153  0.560  0.511  1.0
  C  C12  1  0.735  0.744  0.750  1.0
  C  C13  1  0.153  0.560  0.989  1.0
  O  O14  1  0.764  0.137  0.052  1.0
  O  O15  1  0.413  0.155  0.110  1.0
  O  O16  1  0.165  0.510  0.110  1.0
  O  O17  1  0.733  0.518  0.250  1.0
  O  O18  1  0.936  0.900  0.250  1.0
  O  O19  1  0.553  0.802  0.250  1.0
  O  O20  1  0.165  0.510  0.390  1.0
  O  O21  1  0.413  0.155  0.390  1.0
  O  O22  1  0.764  0.137  0.448  1.0
  O  O23  1  0.137  0.764  0.552  1.0
  O  O24  1  0.155  0.413  0.610  1.0
  O  O25  1  0.510  0.165  0.610  1.0
  O  O26  1  0.802  0.553  0.750  1.0
  O  O27  1  0.518  0.733  0.750  1.0
  O  O28  1  0.900  0.936  0.750  1.0
  O  O29  1  0.510  0.165  0.890  1.0
  O  O30  1  0.155  0.413  0.890  1.0
  O  O31  1  0.137  0.764  0.948  1.0
[/CIF]
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The crystal structure described by Li3Fe(CO3)3 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Fe(1)O7 pentagonal bipyramids. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(3) atoms. Fe(1) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO7 pentagonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted water-like geometry to one Li(3), one Fe(1), and one C(2) atom. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one C(2) atom. In the third 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 fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one C(1) atom. In the sixth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   10.003
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.380
_symmetry_Int_Tables_number   1
_cell_volume   344.999
_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  0.087  0.087  0.000  1.0
  Li  Li1  1  0.351  0.394  0.250  1.0
  Li  Li2  1  0.196  0.752  0.250  1.0
  Li  Li3  1  0.087  0.087  0.500  1.0
  Li  Li4  1  0.752  0.196  0.750  1.0
  Li  Li5  1  0.394  0.351  0.750  1.0
  Fe  Fe6  1  0.688  0.152  0.250  1.0
  Fe  Fe7  1  0.152  0.688  0.750  1.0
  C  C8  1  0.560  0.153  0.011  1.0
  C  C9  1  0.744  0.735  0.250  1.0
  C  C10  1  0.560  0.153  0.489  1.0
  C  C11  1  0.153  0.560  0.511  1.0
  C  C12  1  0.735  0.744  0.750  1.0
  C  C13  1  0.153  0.560  0.989  1.0
  O  O14  1  0.764  0.137  0.052  1.0
  O  O15  1  0.413  0.155  0.110  1.0
  O  O16  1  0.165  0.510  0.110  1.0
  O  O17  1  0.733  0.518  0.250  1.0
  O  O18  1  0.936  0.900  0.250  1.0
  O  O19  1  0.553  0.802  0.250  1.0
  O  O20  1  0.165  0.510  0.390  1.0
  O  O21  1  0.413  0.155  0.390  1.0
  O  O22  1  0.764  0.137  0.448  1.0
  O  O23  1  0.137  0.764  0.552  1.0
  O  O24  1  0.155  0.413  0.610  1.0
  O  O25  1  0.510  0.165  0.610  1.0
  O  O26  1  0.802  0.553  0.750  1.0
  O  O27  1  0.518  0.733  0.750  1.0
  O  O28  1  0.900  0.936  0.750  1.0
  O  O29  1  0.510  0.165  0.890  1.0
  O  O30  1  0.155  0.413  0.890  1.0
  O  O31  1  0.137  0.764  0.948  1.0
[/CIF]
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