The compound described by MgFeF4 crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_MgFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.283
_cell_length_b   6.283
_cell_length_c   5.079
_cell_angle_alpha   66.355
_cell_angle_beta   66.355
_cell_angle_gamma   47.906
_symmetry_Int_Tables_number   1
_cell_volume   133.670
_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
  Mg  Mg0  1  0.747  0.253  0.000  1.0
  Mg  Mg1  1  0.249  0.751  0.500  1.0
  Fe  Fe2  1  0.003  0.496  0.254  1.0
  Fe  Fe3  1  0.504  0.997  0.746  1.0
  F  F4  1  0.085  0.151  0.157  1.0
  F  F5  1  0.341  0.423  0.897  1.0
  F  F6  1  0.911  0.848  0.348  1.0
  F  F7  1  0.849  0.915  0.843  1.0
  F  F8  1  0.651  0.584  0.602  1.0
  F  F9  1  0.577  0.659  0.103  1.0
  F  F10  1  0.152  0.089  0.652  1.0
  F  F11  1  0.416  0.349  0.398  1.0
[/CIF]
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The compound described by MgFeF4 crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FMg2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_MgFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.283
_cell_length_b   6.283
_cell_length_c   5.079
_cell_angle_alpha   66.355
_cell_angle_beta   66.355
_cell_angle_gamma   47.906
_symmetry_Int_Tables_number   1
_cell_volume   133.670
_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
  Mg  Mg0  1  0.747  0.253  0.000  1.0
  Mg  Mg1  1  0.249  0.751  0.500  1.0
  Fe  Fe2  1  0.003  0.496  0.254  1.0
  Fe  Fe3  1  0.504  0.997  0.746  1.0
  F  F4  1  0.085  0.151  0.157  1.0
  F  F5  1  0.341  0.423  0.897  1.0
  F  F6  1  0.911  0.848  0.348  1.0
  F  F7  1  0.849  0.915  0.843  1.0
  F  F8  1  0.651  0.584  0.602  1.0
  F  F9  1  0.577  0.659  0.103  1.0
  F  F10  1  0.152  0.089  0.652  1.0
  F  F11  1  0.416  0.349  0.398  1.0
[/CIF]
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