The crystal structure described by K2NaMgTiOF5 crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. In the second K site, K(2) is bonded to one O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted KOF4 square pyramids that share corners with three equivalent Ti(1)OF3 tetrahedra. Na(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent F(1) atoms. Ti(1) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form distorted TiOF3 tetrahedra that share corners with three equivalent K(2)OF4 square pyramids. O(1) is bonded in a 2-coordinate geometry to one K(2), one Mg(1), and one Ti(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Na(1), and one Mg(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Na(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Na(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_K2NaMgTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   6.209
_cell_length_c   6.061
_cell_angle_alpha   59.186
_cell_angle_beta   68.903
_cell_angle_gamma   63.731
_symmetry_Int_Tables_number   1
_cell_volume   200.248
_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  0.287  0.207  0.299  1.0
  K  K1  1  0.540  0.780  0.901  1.0
  Na  Na2  1  0.645  0.433  0.490  1.0
  Mg  Mg3  1  0.141  0.609  0.640  1.0
  Ti  Ti4  1  0.913  0.008  0.071  1.0
  O  O5  1  0.123  0.810  0.258  1.0
  F  F6  1  0.352  0.270  0.672  1.0
  F  F7  1  0.352  0.707  0.672  1.0
  F  F8  1  0.681  0.261  0.212  1.0
  F  F9  1  0.681  0.846  0.212  1.0
  F  F10  1  0.930  0.186  0.698  1.0
[/CIF]
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The crystal structure described by K2NaMgTiOF5 crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. In the second K site, K(2) is bonded to one O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted KOF4 square pyramids that share corners with three equivalent Ti(1)OF3 tetrahedra. Na(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent F(1) atoms. Ti(1) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form distorted TiOF3 tetrahedra that share corners with three equivalent K(2)OF4 square pyramids. O(1) is bonded in a 2-coordinate geometry to one K(2), one Mg(1), and one Ti(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Na(1), and one Mg(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Na(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one K(1), one Na(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_K2NaMgTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   6.209
_cell_length_c   6.061
_cell_angle_alpha   59.186
_cell_angle_beta   68.903
_cell_angle_gamma   63.731
_symmetry_Int_Tables_number   1
_cell_volume   200.248
_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  0.287  0.207  0.299  1.0
  K  K1  1  0.540  0.780  0.901  1.0
  Na  Na2  1  0.645  0.433  0.490  1.0
  Mg  Mg3  1  0.141  0.609  0.640  1.0
  Ti  Ti4  1  0.913  0.008  0.071  1.0
  O  O5  1  0.123  0.810  0.258  1.0
  F  F6  1  0.352  0.270  0.672  1.0
  F  F7  1  0.352  0.707  0.672  1.0
  F  F8  1  0.681  0.261  0.212  1.0
  F  F9  1  0.681  0.846  0.212  1.0
  F  F10  1  0.930  0.186  0.698  1.0
[/CIF]
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