The structure described by MnF3 crystallizes in the trigonal P321 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_MnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.577
_cell_length_b   8.577
_cell_length_c   4.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.092
_cell_formula_units_Z   6
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
  Mn  Mn0  1  0.330  0.000  0.500  1.0
  Mn  Mn1  1  0.337  0.337  0.000  1.0
  Mn  Mn2  1  0.663  0.000  0.000  1.0
  Mn  Mn3  1  0.670  0.670  0.500  1.0
  Mn  Mn4  1  0.000  0.330  0.500  1.0
  Mn  Mn5  1  0.000  0.663  0.000  1.0
  F  F6  1  0.126  0.240  0.763  1.0
  F  F7  1  0.240  0.126  0.237  1.0
  F  F8  1  0.202  0.429  0.271  1.0
  F  F9  1  0.429  0.202  0.729  1.0
  F  F10  1  0.096  0.554  0.759  1.0
  F  F11  1  0.554  0.096  0.241  1.0
  F  F12  1  0.446  0.542  0.759  1.0
  F  F13  1  0.542  0.446  0.241  1.0
  F  F14  1  0.114  0.874  0.763  1.0
  F  F15  1  0.874  0.114  0.237  1.0
  F  F16  1  0.226  0.798  0.271  1.0
  F  F17  1  0.798  0.226  0.729  1.0
  F  F18  1  0.571  0.774  0.271  1.0
  F  F19  1  0.774  0.571  0.729  1.0
  F  F20  1  0.904  0.458  0.241  1.0
  F  F21  1  0.458  0.904  0.759  1.0
  F  F22  1  0.760  0.886  0.763  1.0
  F  F23  1  0.886  0.760  0.237  1.0
[/CIF]
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The structure described by MnF3 crystallizes in the trigonal P321 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_MnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.577
_cell_length_b   8.577
_cell_length_c   4.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.092
_cell_formula_units_Z   6
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
  Mn  Mn0  1  0.330  0.000  0.500  1.0
  Mn  Mn1  1  0.337  0.337  0.000  1.0
  Mn  Mn2  1  0.663  0.000  0.000  1.0
  Mn  Mn3  1  0.670  0.670  0.500  1.0
  Mn  Mn4  1  0.000  0.330  0.500  1.0
  Mn  Mn5  1  0.000  0.663  0.000  1.0
  F  F6  1  0.126  0.240  0.763  1.0
  F  F7  1  0.240  0.126  0.237  1.0
  F  F8  1  0.202  0.429  0.271  1.0
  F  F9  1  0.429  0.202  0.729  1.0
  F  F10  1  0.096  0.554  0.759  1.0
  F  F11  1  0.554  0.096  0.241  1.0
  F  F12  1  0.446  0.542  0.759  1.0
  F  F13  1  0.542  0.446  0.241  1.0
  F  F14  1  0.114  0.874  0.763  1.0
  F  F15  1  0.874  0.114  0.237  1.0
  F  F16  1  0.226  0.798  0.271  1.0
  F  F17  1  0.798  0.226  0.729  1.0
  F  F18  1  0.571  0.774  0.271  1.0
  F  F19  1  0.774  0.571  0.729  1.0
  F  F20  1  0.904  0.458  0.241  1.0
  F  F21  1  0.458  0.904  0.759  1.0
  F  F22  1  0.760  0.886  0.763  1.0
  F  F23  1  0.886  0.760  0.237  1.0
[/CIF]
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