The material described by MgFe2(BO3)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing FeO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   9.278
_cell_length_c   5.533
_cell_angle_alpha   84.005
_cell_angle_beta   90.063
_cell_angle_gamma   28.341
_symmetry_Int_Tables_number   1
_cell_volume   129.283
_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  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.968  0.355  0.759  1.0
  B  B4  1  0.032  0.645  0.241  1.0
  O  O5  1  0.988  0.197  0.716  1.0
  O  O6  1  0.012  0.803  0.284  1.0
  O  O7  1  0.419  0.198  0.715  1.0
  O  O8  1  0.532  0.645  0.805  1.0
  O  O9  1  0.468  0.355  0.195  1.0
  O  O10  1  0.581  0.802  0.285  1.0
[/CIF]
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The material described by MgFe2(BO3)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing FeO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   9.278
_cell_length_c   5.533
_cell_angle_alpha   84.005
_cell_angle_beta   90.063
_cell_angle_gamma   28.341
_symmetry_Int_Tables_number   1
_cell_volume   129.283
_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  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.968  0.355  0.759  1.0
  B  B4  1  0.032  0.645  0.241  1.0
  O  O5  1  0.988  0.197  0.716  1.0
  O  O6  1  0.012  0.803  0.284  1.0
  O  O7  1  0.419  0.198  0.715  1.0
  O  O8  1  0.532  0.645  0.805  1.0
  O  O9  1  0.468  0.355  0.195  1.0
  O  O10  1  0.581  0.802  0.285  1.0
[/CIF]
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