The material described by MgFeF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.736
_cell_length_b   5.192
_cell_length_c   7.463
_cell_angle_alpha   70.203
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.916
_cell_formula_units_Z   4
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  0.011  0.521  0.755  1.0
  Mg  Mg1  1  0.511  0.479  0.745  1.0
  Mg  Mg2  1  0.989  0.479  0.245  1.0
  Mg  Mg3  1  0.489  0.521  0.255  1.0
  Fe  Fe4  1  0.755  0.102  0.604  1.0
  Fe  Fe5  1  0.255  0.898  0.896  1.0
  Fe  Fe6  1  0.245  0.898  0.396  1.0
  Fe  Fe7  1  0.745  0.102  0.104  1.0
  F  F8  1  0.889  0.391  0.584  1.0
  F  F9  1  0.389  0.609  0.916  1.0
  F  F10  1  0.111  0.609  0.416  1.0
  F  F11  1  0.611  0.391  0.084  1.0
  F  F12  1  0.605  0.355  0.492  1.0
  F  F13  1  0.105  0.645  0.008  1.0
  F  F14  1  0.395  0.645  0.508  1.0
  F  F15  1  0.895  0.355  0.992  1.0
  F  F16  1  0.403  0.146  0.803  1.0
  F  F17  1  0.903  0.854  0.697  1.0
  F  F18  1  0.597  0.854  0.197  1.0
  F  F19  1  0.097  0.146  0.303  1.0
  F  F20  1  0.135  0.208  0.844  1.0
  F  F21  1  0.635  0.792  0.656  1.0
  F  F22  1  0.865  0.792  0.156  1.0
  F  F23  1  0.365  0.208  0.344  1.0
  F  F24  1  0.683  0.175  0.835  1.0
  F  F25  1  0.183  0.825  0.665  1.0
  F  F26  1  0.317  0.825  0.165  1.0
  F  F27  1  0.817  0.175  0.335  1.0
[/CIF]
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The material described by MgFeF5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded in a 7-coordinate geometry to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mg(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_MgFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.736
_cell_length_b   5.192
_cell_length_c   7.463
_cell_angle_alpha   70.203
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.916
_cell_formula_units_Z   4
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  0.011  0.521  0.755  1.0
  Mg  Mg1  1  0.511  0.479  0.745  1.0
  Mg  Mg2  1  0.989  0.479  0.245  1.0
  Mg  Mg3  1  0.489  0.521  0.255  1.0
  Fe  Fe4  1  0.755  0.102  0.604  1.0
  Fe  Fe5  1  0.255  0.898  0.896  1.0
  Fe  Fe6  1  0.245  0.898  0.396  1.0
  Fe  Fe7  1  0.745  0.102  0.104  1.0
  F  F8  1  0.889  0.391  0.584  1.0
  F  F9  1  0.389  0.609  0.916  1.0
  F  F10  1  0.111  0.609  0.416  1.0
  F  F11  1  0.611  0.391  0.084  1.0
  F  F12  1  0.605  0.355  0.492  1.0
  F  F13  1  0.105  0.645  0.008  1.0
  F  F14  1  0.395  0.645  0.508  1.0
  F  F15  1  0.895  0.355  0.992  1.0
  F  F16  1  0.403  0.146  0.803  1.0
  F  F17  1  0.903  0.854  0.697  1.0
  F  F18  1  0.597  0.854  0.197  1.0
  F  F19  1  0.097  0.146  0.303  1.0
  F  F20  1  0.135  0.208  0.844  1.0
  F  F21  1  0.635  0.792  0.656  1.0
  F  F22  1  0.865  0.792  0.156  1.0
  F  F23  1  0.365  0.208  0.344  1.0
  F  F24  1  0.683  0.175  0.835  1.0
  F  F25  1  0.183  0.825  0.665  1.0
  F  F26  1  0.317  0.825  0.165  1.0
  F  F27  1  0.817  0.175  0.335  1.0
[/CIF]
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