The crystal structure described by NaMgF3 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(2) and six equivalent F(1) atoms. Mg(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Mg(1) atoms. In the second F site, F(2) is bonded to two equivalent Na(1) and two equivalent Mg(1) atoms to form distorted corner-sharing FNa2Mg2 tetrahedra. is represented by the CIF file [CIF]
data_NaMgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.471
_cell_length_c   7.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.219
_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  0.013  0.947  0.750  1.0
  Na  Na1  1  0.513  0.553  0.250  1.0
  Na  Na2  1  0.487  0.447  0.750  1.0
  Na  Na3  1  0.987  0.053  0.250  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.500  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Mg  Mg7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.700  0.297  0.450  1.0
  F  F9  1  0.200  0.203  0.550  1.0
  F  F10  1  0.800  0.797  0.050  1.0
  F  F11  1  0.300  0.703  0.950  1.0
  F  F12  1  0.300  0.703  0.550  1.0
  F  F13  1  0.800  0.797  0.450  1.0
  F  F14  1  0.200  0.203  0.950  1.0
  F  F15  1  0.700  0.297  0.050  1.0
  F  F16  1  0.096  0.468  0.250  1.0
  F  F17  1  0.596  0.032  0.750  1.0
  F  F18  1  0.404  0.968  0.250  1.0
  F  F19  1  0.904  0.532  0.750  1.0
[/CIF]
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The crystal structure described by NaMgF3 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(2) and six equivalent F(1) atoms. Mg(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Mg(1) atoms. In the second F site, F(2) is bonded to two equivalent Na(1) and two equivalent Mg(1) atoms to form distorted corner-sharing FNa2Mg2 tetrahedra. is represented by the CIF file [CIF]
data_NaMgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.471
_cell_length_c   7.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.219
_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  0.013  0.947  0.750  1.0
  Na  Na1  1  0.513  0.553  0.250  1.0
  Na  Na2  1  0.487  0.447  0.750  1.0
  Na  Na3  1  0.987  0.053  0.250  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.500  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Mg  Mg7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.700  0.297  0.450  1.0
  F  F9  1  0.200  0.203  0.550  1.0
  F  F10  1  0.800  0.797  0.050  1.0
  F  F11  1  0.300  0.703  0.950  1.0
  F  F12  1  0.300  0.703  0.550  1.0
  F  F13  1  0.800  0.797  0.450  1.0
  F  F14  1  0.200  0.203  0.950  1.0
  F  F15  1  0.700  0.297  0.050  1.0
  F  F16  1  0.096  0.468  0.250  1.0
  F  F17  1  0.596  0.032  0.750  1.0
  F  F18  1  0.404  0.968  0.250  1.0
  F  F19  1  0.904  0.532  0.750  1.0
[/CIF]
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