The crystal structure described by Na4MgV2O6 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with eight equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form distorted edge-sharing ONa4V2 octahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Mg(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4MgV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.564
_cell_length_c   5.857
_cell_angle_alpha   80.407
_cell_angle_beta   99.593
_cell_angle_gamma   59.638
_symmetry_Int_Tables_number   1
_cell_volume   147.387
_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
  Na  Na0  1  0.264  0.149  0.473  1.0
  Na  Na1  1  0.851  0.736  0.473  1.0
  Na  Na2  1  0.404  0.596  0.448  1.0
  Na  Na3  1  0.991  0.009  0.085  1.0
  Mg  Mg4  1  0.879  0.121  0.652  1.0
  V  V5  1  0.658  0.678  0.992  1.0
  V  V6  1  0.322  0.342  0.992  1.0
  O  O7  1  0.268  0.732  0.778  1.0
  O  O8  1  0.063  0.560  0.181  1.0
  O  O9  1  0.440  0.937  0.181  1.0
  O  O10  1  0.911  0.411  0.789  1.0
  O  O11  1  0.589  0.089  0.789  1.0
  O  O12  1  0.722  0.278  0.287  1.0
[/CIF]
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The crystal structure described by Na4MgV2O6 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with eight equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent V(1) atoms to form distorted edge-sharing ONa4V2 octahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Mg(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), one Mg(1), and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4MgV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.564
_cell_length_c   5.857
_cell_angle_alpha   80.407
_cell_angle_beta   99.593
_cell_angle_gamma   59.638
_symmetry_Int_Tables_number   1
_cell_volume   147.387
_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
  Na  Na0  1  0.264  0.149  0.473  1.0
  Na  Na1  1  0.851  0.736  0.473  1.0
  Na  Na2  1  0.404  0.596  0.448  1.0
  Na  Na3  1  0.991  0.009  0.085  1.0
  Mg  Mg4  1  0.879  0.121  0.652  1.0
  V  V5  1  0.658  0.678  0.992  1.0
  V  V6  1  0.322  0.342  0.992  1.0
  O  O7  1  0.268  0.732  0.778  1.0
  O  O8  1  0.063  0.560  0.181  1.0
  O  O9  1  0.440  0.937  0.181  1.0
  O  O10  1  0.911  0.411  0.789  1.0
  O  O11  1  0.589  0.089  0.789  1.0
  O  O12  1  0.722  0.278  0.287  1.0
[/CIF]
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