The material described by Na2MgVF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), 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 V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form VF6 octahedra that share corners with four equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. 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 V(1) atom to form a mixture of distorted corner and edge-sharing FNa3V 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 V(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgVF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   7.415
_cell_angle_alpha   120.839
_cell_angle_beta   118.722
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   289.144
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.363  0.093  0.270  1.0
  F  F9  1  0.676  0.407  0.270  1.0
  F  F10  1  0.682  0.316  0.765  1.0
  F  F11  1  0.949  0.184  0.366  1.0
  F  F12  1  0.949  0.583  0.765  1.0
  F  F13  1  0.682  0.917  0.366  1.0
  F  F14  1  0.318  0.083  0.634  1.0
  F  F15  1  0.051  0.417  0.235  1.0
  F  F16  1  0.051  0.816  0.634  1.0
  F  F17  1  0.318  0.684  0.235  1.0
  F  F18  1  0.910  0.750  0.160  1.0
  F  F19  1  0.637  0.907  0.730  1.0
  F  F20  1  0.324  0.593  0.730  1.0
  F  F21  1  0.090  0.250  0.840  1.0
[/CIF]
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The material described by Na2MgVF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(3), 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 V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form VF6 octahedra that share corners with four equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. 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 V(1) atom to form a mixture of distorted corner and edge-sharing FNa3V 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 V(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2MgVF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   7.415
_cell_angle_alpha   120.839
_cell_angle_beta   118.722
_cell_angle_gamma   90.390
_symmetry_Int_Tables_number   1
_cell_volume   289.144
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.500  0.000  0.500  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.363  0.093  0.270  1.0
  F  F9  1  0.676  0.407  0.270  1.0
  F  F10  1  0.682  0.316  0.765  1.0
  F  F11  1  0.949  0.184  0.366  1.0
  F  F12  1  0.949  0.583  0.765  1.0
  F  F13  1  0.682  0.917  0.366  1.0
  F  F14  1  0.318  0.083  0.634  1.0
  F  F15  1  0.051  0.417  0.235  1.0
  F  F16  1  0.051  0.816  0.634  1.0
  F  F17  1  0.318  0.684  0.235  1.0
  F  F18  1  0.910  0.750  0.160  1.0
  F  F19  1  0.637  0.907  0.730  1.0
  F  F20  1  0.324  0.593  0.730  1.0
  F  F21  1  0.090  0.250  0.840  1.0
[/CIF]
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