The crystal structure described by MgFe2(BO3)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_MgFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   8.959
_cell_length_c   5.794
_cell_angle_alpha   90.000
_cell_angle_beta   101.510
_cell_angle_gamma   29.411
_symmetry_Int_Tables_number   1
_cell_volume   119.764
_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  0.604  0.750  1.0
  Fe  Fe1  1  0.704  0.131  0.459  1.0
  Fe  Fe2  1  0.296  0.836  0.041  1.0
  B  B3  1  0.000  0.316  0.750  1.0
  B  B4  1  0.000  0.708  0.250  1.0
  O  O5  1  0.000  0.161  0.750  1.0
  O  O6  1  0.000  0.860  0.250  1.0
  O  O7  1  0.431  0.183  0.719  1.0
  O  O8  1  0.569  0.614  0.781  1.0
  O  O9  1  0.271  0.490  0.125  1.0
  O  O10  1  0.729  0.761  0.375  1.0
[/CIF]
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The crystal structure described by MgFe2(BO3)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_MgFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   8.959
_cell_length_c   5.794
_cell_angle_alpha   90.000
_cell_angle_beta   101.510
_cell_angle_gamma   29.411
_symmetry_Int_Tables_number   1
_cell_volume   119.764
_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  0.604  0.750  1.0
  Fe  Fe1  1  0.704  0.131  0.459  1.0
  Fe  Fe2  1  0.296  0.836  0.041  1.0
  B  B3  1  0.000  0.316  0.750  1.0
  B  B4  1  0.000  0.708  0.250  1.0
  O  O5  1  0.000  0.161  0.750  1.0
  O  O6  1  0.000  0.860  0.250  1.0
  O  O7  1  0.431  0.183  0.719  1.0
  O  O8  1  0.569  0.614  0.781  1.0
  O  O9  1  0.271  0.490  0.125  1.0
  O  O10  1  0.729  0.761  0.375  1.0
[/CIF]
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