The material structure described by NaMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent Mn(1) atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.728
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.651
_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
  Na  Na0  1  0.483  0.938  0.250  1.0
  Na  Na1  1  0.983  0.562  0.750  1.0
  Na  Na2  1  0.017  0.438  0.250  1.0
  Na  Na3  1  0.517  0.062  0.750  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.625  0.557  0.250  1.0
  F  F9  1  0.125  0.943  0.750  1.0
  F  F10  1  0.875  0.057  0.250  1.0
  F  F11  1  0.375  0.443  0.750  1.0
  F  F12  1  0.811  0.306  0.934  1.0
  F  F13  1  0.311  0.194  0.066  1.0
  F  F14  1  0.689  0.806  0.566  1.0
  F  F15  1  0.189  0.694  0.434  1.0
  F  F16  1  0.811  0.306  0.566  1.0
  F  F17  1  0.311  0.194  0.434  1.0
  F  F18  1  0.689  0.806  0.934  1.0
  F  F19  1  0.189  0.694  0.066  1.0
[/CIF]
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The material structure described by NaMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1) and six equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1) and two equivalent Mn(1) atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.728
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.651
_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
  Na  Na0  1  0.483  0.938  0.250  1.0
  Na  Na1  1  0.983  0.562  0.750  1.0
  Na  Na2  1  0.017  0.438  0.250  1.0
  Na  Na3  1  0.517  0.062  0.750  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.625  0.557  0.250  1.0
  F  F9  1  0.125  0.943  0.750  1.0
  F  F10  1  0.875  0.057  0.250  1.0
  F  F11  1  0.375  0.443  0.750  1.0
  F  F12  1  0.811  0.306  0.934  1.0
  F  F13  1  0.311  0.194  0.066  1.0
  F  F14  1  0.689  0.806  0.566  1.0
  F  F15  1  0.189  0.694  0.434  1.0
  F  F16  1  0.811  0.306  0.566  1.0
  F  F17  1  0.311  0.194  0.434  1.0
  F  F18  1  0.689  0.806  0.934  1.0
  F  F19  1  0.189  0.694  0.066  1.0
[/CIF]
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