The material structure described by NbMn3F6 crystallizes in the triclinic P-1 space group. Nb(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Nb(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   5.715
_cell_length_c   9.618
_cell_angle_alpha   49.708
_cell_angle_beta   134.799
_cell_angle_gamma   122.514
_symmetry_Int_Tables_number   1
_cell_volume   176.548
_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  0.095  0.353  0.754  1.0
  F  F5  1  0.905  0.647  0.246  1.0
  F  F6  1  0.815  0.774  0.668  1.0
  F  F7  1  0.185  0.226  0.332  1.0
  F  F8  1  0.496  0.000  0.803  1.0
  F  F9  1  0.504  1.000  0.197  1.0
[/CIF]
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The material structure described by NbMn3F6 crystallizes in the triclinic P-1 space group. Nb(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Nb(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   5.715
_cell_length_c   9.618
_cell_angle_alpha   49.708
_cell_angle_beta   134.799
_cell_angle_gamma   122.514
_symmetry_Int_Tables_number   1
_cell_volume   176.548
_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  0.095  0.353  0.754  1.0
  F  F5  1  0.905  0.647  0.246  1.0
  F  F6  1  0.815  0.774  0.668  1.0
  F  F7  1  0.185  0.226  0.332  1.0
  F  F8  1  0.496  0.000  0.803  1.0
  F  F9  1  0.504  1.000  0.197  1.0
[/CIF]
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