The compound described by K2NaMgTiOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent F(2), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. Na(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one K(1) and four equivalent F(1) atoms. Ti(1) is bonded in a distorted octahedral geometry to one O(1), one F(2), and four equivalent F(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent K(2) and one Ti(1) atom. There are two 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), one Mg(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_K2NaMgTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.091
_cell_length_c   6.838
_cell_angle_alpha   63.552
_cell_angle_beta   51.155
_cell_angle_gamma   63.552
_symmetry_Int_Tables_number   1
_cell_volume   192.925
_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  0.343  0.157  0.343  1.0
  K  K1  1  0.730  0.770  0.730  1.0
  Na  Na2  1  0.568  0.432  0.568  1.0
  Mg  Mg3  1  0.033  0.467  0.033  1.0
  Ti  Ti4  1  0.997  0.003  0.997  1.0
  O  O5  1  0.159  0.841  0.159  1.0
  F  F6  1  0.197  0.302  0.748  1.0
  F  F7  1  0.197  0.753  0.748  1.0
  F  F8  1  0.748  0.302  0.197  1.0
  F  F9  1  0.748  0.753  0.197  1.0
  F  F10  1  0.790  0.210  0.790  1.0
[/CIF]
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The compound described by K2NaMgTiOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent F(2), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), and four equivalent F(1) atoms. Na(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one K(1) and four equivalent F(1) atoms. Ti(1) is bonded in a distorted octahedral geometry to one O(1), one F(2), and four equivalent F(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent K(2) and one Ti(1) atom. There are two 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), one Mg(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_K2NaMgTiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.091
_cell_length_c   6.838
_cell_angle_alpha   63.552
_cell_angle_beta   51.155
_cell_angle_gamma   63.552
_symmetry_Int_Tables_number   1
_cell_volume   192.925
_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  0.343  0.157  0.343  1.0
  K  K1  1  0.730  0.770  0.730  1.0
  Na  Na2  1  0.568  0.432  0.568  1.0
  Mg  Mg3  1  0.033  0.467  0.033  1.0
  Ti  Ti4  1  0.997  0.003  0.997  1.0
  O  O5  1  0.159  0.841  0.159  1.0
  F  F6  1  0.197  0.302  0.748  1.0
  F  F7  1  0.197  0.753  0.748  1.0
  F  F8  1  0.748  0.302  0.197  1.0
  F  F9  1  0.748  0.753  0.197  1.0
  F  F10  1  0.790  0.210  0.790  1.0
[/CIF]
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