The crystal structure described by MgFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(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 Mg(1), one Fe(1), and one C(1) atom. is represented by the CIF file [CIF]
data_MgFe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.714
_cell_length_b   4.747
_cell_length_c   5.834
_cell_angle_alpha   65.734
_cell_angle_beta   114.167
_cell_angle_gamma   120.089
_symmetry_Int_Tables_number   1
_cell_volume   99.498
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.251  0.749  0.754  1.0
  C  C3  1  0.749  0.251  0.246  1.0
  O  O4  1  0.243  0.018  0.755  1.0
  O  O5  1  0.530  0.757  0.755  1.0
  O  O6  1  0.978  0.471  0.753  1.0
  O  O7  1  0.470  0.243  0.245  1.0
  O  O8  1  0.022  0.529  0.247  1.0
  O  O9  1  0.757  0.982  0.245  1.0
[/CIF]
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The crystal structure described by MgFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(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 Mg(1), one Fe(1), and one C(1) atom. is represented by the CIF file [CIF]
data_MgFe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.714
_cell_length_b   4.747
_cell_length_c   5.834
_cell_angle_alpha   65.734
_cell_angle_beta   114.167
_cell_angle_gamma   120.089
_symmetry_Int_Tables_number   1
_cell_volume   99.498
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.251  0.749  0.754  1.0
  C  C3  1  0.749  0.251  0.246  1.0
  O  O4  1  0.243  0.018  0.755  1.0
  O  O5  1  0.530  0.757  0.755  1.0
  O  O6  1  0.978  0.471  0.753  1.0
  O  O7  1  0.470  0.243  0.245  1.0
  O  O8  1  0.022  0.529  0.247  1.0
  O  O9  1  0.757  0.982  0.245  1.0
[/CIF]
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