The compound described by Na2MgScF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Mg(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra and corners with four equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. Sc(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form ScF6 octahedra that share corners with four equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Sc(1) atom to form a mixture of corner and edge-sharing FNa3Sc tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one Sc(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Na2MgScF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.498
_cell_length_b   7.498
_cell_length_c   7.498
_cell_angle_alpha   120.950
_cell_angle_beta   118.952
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   298.204
_cell_formula_units_Z   2
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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.000  0.500  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.861  0.597  0.265  1.0
  F  F9  1  0.168  0.903  0.265  1.0
  F  F10  1  0.183  0.823  0.771  1.0
  F  F11  1  0.448  0.677  0.360  1.0
  F  F12  1  0.448  0.088  0.771  1.0
  F  F13  1  0.183  0.412  0.360  1.0
  F  F14  1  0.817  0.588  0.640  1.0
  F  F15  1  0.552  0.912  0.229  1.0
  F  F16  1  0.552  0.323  0.640  1.0
  F  F17  1  0.817  0.177  0.229  1.0
  F  F18  1  0.421  0.250  0.171  1.0
  F  F19  1  0.139  0.403  0.735  1.0
  F  F20  1  0.832  0.097  0.735  1.0
  F  F21  1  0.579  0.750  0.829  1.0
[/CIF]
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The compound described by Na2MgScF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. Mg(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra and corners with four equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. Sc(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form ScF6 octahedra that share corners with four equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Na(2), and one Sc(1) atom to form a mixture of corner and edge-sharing FNa3Sc tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one Sc(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_Na2MgScF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.498
_cell_length_b   7.498
_cell_length_c   7.498
_cell_angle_alpha   120.950
_cell_angle_beta   118.952
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   298.204
_cell_formula_units_Z   2
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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.000  0.500  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.861  0.597  0.265  1.0
  F  F9  1  0.168  0.903  0.265  1.0
  F  F10  1  0.183  0.823  0.771  1.0
  F  F11  1  0.448  0.677  0.360  1.0
  F  F12  1  0.448  0.088  0.771  1.0
  F  F13  1  0.183  0.412  0.360  1.0
  F  F14  1  0.817  0.588  0.640  1.0
  F  F15  1  0.552  0.912  0.229  1.0
  F  F16  1  0.552  0.323  0.640  1.0
  F  F17  1  0.817  0.177  0.229  1.0
  F  F18  1  0.421  0.250  0.171  1.0
  F  F19  1  0.139  0.403  0.735  1.0
  F  F20  1  0.832  0.097  0.735  1.0
  F  F21  1  0.579  0.750  0.829  1.0
[/CIF]
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