The material described by K2NaMgVOF5 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. Na(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted NaOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(3), and one F(4) atom. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form VOF5 octahedra that share corners with six equivalent Na(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. O(1) is bonded in a trigonal bipyramidal geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one V(1) atom. is represented by the CIF file [CIF]
data_K2NaMgVOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   6.694
_cell_length_c   6.158
_cell_angle_alpha   61.567
_cell_angle_beta   63.218
_cell_angle_gamma   55.553
_symmetry_Int_Tables_number   1
_cell_volume   190.872
_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
  K  K0  1  0.251  0.372  0.266  1.0
  K  K1  1  0.628  0.749  0.889  1.0
  Na  Na2  1  0.505  0.495  0.503  1.0
  Mg  Mg3  1  0.027  0.973  0.471  1.0
  V  V4  1  0.009  0.991  0.992  1.0
  O  O5  1  0.231  0.769  0.254  1.0
  F  F6  1  0.226  0.204  0.760  1.0
  F  F7  1  0.778  0.222  0.254  1.0
  F  F8  1  0.231  0.769  0.729  1.0
  F  F9  1  0.796  0.774  0.190  1.0
  F  F10  1  0.810  0.190  0.692  1.0
[/CIF]
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The material described by K2NaMgVOF5 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. Na(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted NaOF5 octahedra that share corners with six equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(3), and one F(4) atom. V(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form VOF5 octahedra that share corners with six equivalent Na(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. O(1) is bonded in a trigonal bipyramidal geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent K(1), one Na(1), one Mg(1), and one V(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one V(1) atom. is represented by the CIF file [CIF]
data_K2NaMgVOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   6.694
_cell_length_c   6.158
_cell_angle_alpha   61.567
_cell_angle_beta   63.218
_cell_angle_gamma   55.553
_symmetry_Int_Tables_number   1
_cell_volume   190.872
_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
  K  K0  1  0.251  0.372  0.266  1.0
  K  K1  1  0.628  0.749  0.889  1.0
  Na  Na2  1  0.505  0.495  0.503  1.0
  Mg  Mg3  1  0.027  0.973  0.471  1.0
  V  V4  1  0.009  0.991  0.992  1.0
  O  O5  1  0.231  0.769  0.254  1.0
  F  F6  1  0.226  0.204  0.760  1.0
  F  F7  1  0.778  0.222  0.254  1.0
  F  F8  1  0.231  0.769  0.729  1.0
  F  F9  1  0.796  0.774  0.190  1.0
  F  F10  1  0.810  0.190  0.692  1.0
[/CIF]
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