The material described by MgFeF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(1), two equivalent F(2), and four equivalent F(3) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   5.304
_cell_length_c   7.561
_cell_angle_alpha   68.749
_cell_angle_beta   68.749
_cell_angle_gamma   71.527
_symmetry_Int_Tables_number   1
_cell_volume   180.483
_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  0.525  0.475  0.750  1.0
  Mg  Mg1  1  0.475  0.525  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.124  0.876  0.250  1.0
  F  F5  1  0.876  0.124  0.750  1.0
  F  F6  1  0.722  0.784  0.134  1.0
  F  F7  1  0.216  0.278  0.366  1.0
  F  F8  1  0.682  0.287  0.450  1.0
  F  F9  1  0.713  0.318  0.050  1.0
  F  F10  1  0.318  0.713  0.550  1.0
  F  F11  1  0.287  0.682  0.950  1.0
  F  F12  1  0.784  0.722  0.634  1.0
  F  F13  1  0.278  0.216  0.866  1.0
[/CIF]
.
The material described by MgFeF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(1), two equivalent F(2), and four equivalent F(3) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   5.304
_cell_length_c   7.561
_cell_angle_alpha   68.749
_cell_angle_beta   68.749
_cell_angle_gamma   71.527
_symmetry_Int_Tables_number   1
_cell_volume   180.483
_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  0.525  0.475  0.750  1.0
  Mg  Mg1  1  0.475  0.525  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.124  0.876  0.250  1.0
  F  F5  1  0.876  0.124  0.750  1.0
  F  F6  1  0.722  0.784  0.134  1.0
  F  F7  1  0.216  0.278  0.366  1.0
  F  F8  1  0.682  0.287  0.450  1.0
  F  F9  1  0.713  0.318  0.050  1.0
  F  F10  1  0.318  0.713  0.550  1.0
  F  F11  1  0.287  0.682  0.950  1.0
  F  F12  1  0.784  0.722  0.634  1.0
  F  F13  1  0.278  0.216  0.866  1.0
[/CIF]
.