The compound described by NbMn3F6 crystallizes in the triclinic P-1 space group. Nb(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Mn site, Mn(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Mn(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_Mn3NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   7.587
_cell_length_c   7.924
_cell_angle_alpha   80.328
_cell_angle_beta   115.552
_cell_angle_gamma   112.858
_symmetry_Int_Tables_number   1
_cell_volume   301.128
_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
  Mn  Mn0  1  0.000  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.841  0.212  0.932  1.0
  F  F5  1  0.159  0.788  0.068  1.0
  F  F6  1  0.925  0.993  0.711  1.0
  F  F7  1  0.075  0.007  0.289  1.0
  F  F8  1  0.635  0.796  0.931  1.0
  F  F9  1  0.365  0.204  0.069  1.0
[/CIF]
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The compound described by NbMn3F6 crystallizes in the triclinic P-1 space group. Nb(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Mn site, Mn(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Mn(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_Mn3NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   7.587
_cell_length_c   7.924
_cell_angle_alpha   80.328
_cell_angle_beta   115.552
_cell_angle_gamma   112.858
_symmetry_Int_Tables_number   1
_cell_volume   301.128
_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
  Mn  Mn0  1  0.000  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.841  0.212  0.932  1.0
  F  F5  1  0.159  0.788  0.068  1.0
  F  F6  1  0.925  0.993  0.711  1.0
  F  F7  1  0.075  0.007  0.289  1.0
  F  F8  1  0.635  0.796  0.931  1.0
  F  F9  1  0.365  0.204  0.069  1.0
[/CIF]
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