The compound described by FeCO3 crystallizes in the monoclinic Cc space group. Fe(1) is bonded to one C(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing FeCO5 octahedra. The corner-sharing octahedral tilt angles range from 45-78°. C(1) is bonded in a distorted single-bond geometry to one Fe(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one O(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(1) atom. is represented by the CIF card [CIF]
data_FeCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   5.118
_cell_length_c   5.118
_cell_angle_alpha   60.392
_cell_angle_beta   60.104
_cell_angle_gamma   60.104
_symmetry_Int_Tables_number   1
_cell_volume   114.261
_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
  Fe  Fe0  1  0.876  0.209  0.957  1.0
  Fe  Fe1  1  0.376  0.457  0.709  1.0
  C  C2  1  0.306  0.146  0.147  1.0
  C  C3  1  0.806  0.647  0.646  1.0
  O  O4  1  0.753  0.121  0.677  1.0
  O  O5  1  0.248  0.853  0.833  1.0
  O  O6  1  0.820  0.780  0.378  1.0
  O  O7  1  0.253  0.177  0.621  1.0
  O  O8  1  0.748  0.333  0.353  1.0
  O  O9  1  0.320  0.878  0.280  1.0
[/CIF]
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The compound described by FeCO3 crystallizes in the monoclinic Cc space group. Fe(1) is bonded to one C(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing FeCO5 octahedra. The corner-sharing octahedral tilt angles range from 45-78°. C(1) is bonded in a distorted single-bond geometry to one Fe(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one O(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(1) atom. is represented by the CIF card [CIF]
data_FeCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   5.118
_cell_length_c   5.118
_cell_angle_alpha   60.392
_cell_angle_beta   60.104
_cell_angle_gamma   60.104
_symmetry_Int_Tables_number   1
_cell_volume   114.261
_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
  Fe  Fe0  1  0.876  0.209  0.957  1.0
  Fe  Fe1  1  0.376  0.457  0.709  1.0
  C  C2  1  0.306  0.146  0.147  1.0
  C  C3  1  0.806  0.647  0.646  1.0
  O  O4  1  0.753  0.121  0.677  1.0
  O  O5  1  0.248  0.853  0.833  1.0
  O  O6  1  0.820  0.780  0.378  1.0
  O  O7  1  0.253  0.177  0.621  1.0
  O  O8  1  0.748  0.333  0.353  1.0
  O  O9  1  0.320  0.878  0.280  1.0
[/CIF]
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