The material structure described by K2NaNbO2F4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent F(1), two equivalent F(4), and four equivalent F(3) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(1)O4F8 cuboctahedra, corners with eight equivalent K(2)O4F8 cuboctahedra, faces with two equivalent K(2)O4F8 cuboctahedra, faces with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Nb(1)O2F4 octahedra. In the second K site, K(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent F(1), two equivalent F(4), and four equivalent F(2) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(2)O4F8 cuboctahedra, corners with eight equivalent K(1)O4F8 cuboctahedra, faces with two equivalent K(1)O4F8 cuboctahedra, faces with four equivalent K(2)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Nb(1)O2F4 octahedra. Na(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form NaO2F4 octahedra that share corners with six equivalent Nb(1)O2F4 octahedra, faces with four equivalent K(1)O4F8 cuboctahedra, and faces with four equivalent K(2)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. Nb(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form NbO2F4 octahedra that share corners with six equivalent Na(1)O2F4 octahedra, faces with four equivalent K(1)O4F8 cuboctahedra, and faces with four equivalent K(2)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(2), one Na(1), and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Nb(1) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_K2NaNb(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.078
_cell_length_c   8.639
_cell_angle_alpha   89.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.451
_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
  K  K0  1  0.497  0.250  0.503  1.0
  K  K1  1  0.997  0.750  0.497  1.0
  K  K2  1  0.001  0.745  0.004  1.0
  K  K3  1  0.501  0.255  0.996  1.0
  Na  Na4  1  0.505  0.750  0.749  1.0
  Na  Na5  1  0.005  0.250  0.251  1.0
  Nb  Nb6  1  0.004  0.250  0.751  1.0
  Nb  Nb7  1  0.504  0.750  0.249  1.0
  O  O8  1  0.223  0.028  0.748  1.0
  O  O9  1  0.723  0.972  0.252  1.0
  O  O10  1  0.278  0.534  0.252  1.0
  O  O11  1  0.778  0.466  0.748  1.0
  F  F12  1  0.738  0.514  0.253  1.0
  F  F13  1  0.007  0.248  0.986  1.0
  F  F14  1  0.002  0.252  0.515  1.0
  F  F15  1  0.764  0.017  0.748  1.0
  F  F16  1  0.502  0.748  0.485  1.0
  F  F17  1  0.507  0.752  0.014  1.0
  F  F18  1  0.238  0.486  0.747  1.0
  F  F19  1  0.264  0.983  0.252  1.0
[/CIF]
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The material structure described by K2NaNbO2F4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent F(1), two equivalent F(4), and four equivalent F(3) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(1)O4F8 cuboctahedra, corners with eight equivalent K(2)O4F8 cuboctahedra, faces with two equivalent K(2)O4F8 cuboctahedra, faces with four equivalent K(1)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Nb(1)O2F4 octahedra. In the second K site, K(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent F(1), two equivalent F(4), and four equivalent F(2) atoms to form KO4F8 cuboctahedra that share corners with four equivalent K(2)O4F8 cuboctahedra, corners with eight equivalent K(1)O4F8 cuboctahedra, faces with two equivalent K(1)O4F8 cuboctahedra, faces with four equivalent K(2)O4F8 cuboctahedra, faces with four equivalent Na(1)O2F4 octahedra, and faces with four equivalent Nb(1)O2F4 octahedra. Na(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form NaO2F4 octahedra that share corners with six equivalent Nb(1)O2F4 octahedra, faces with four equivalent K(1)O4F8 cuboctahedra, and faces with four equivalent K(2)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. Nb(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form NbO2F4 octahedra that share corners with six equivalent Na(1)O2F4 octahedra, faces with four equivalent K(1)O4F8 cuboctahedra, and faces with four equivalent K(2)O4F8 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent K(2), one Na(1), and one Nb(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Nb(1) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_K2NaNb(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.078
_cell_length_c   8.639
_cell_angle_alpha   89.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.451
_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
  K  K0  1  0.497  0.250  0.503  1.0
  K  K1  1  0.997  0.750  0.497  1.0
  K  K2  1  0.001  0.745  0.004  1.0
  K  K3  1  0.501  0.255  0.996  1.0
  Na  Na4  1  0.505  0.750  0.749  1.0
  Na  Na5  1  0.005  0.250  0.251  1.0
  Nb  Nb6  1  0.004  0.250  0.751  1.0
  Nb  Nb7  1  0.504  0.750  0.249  1.0
  O  O8  1  0.223  0.028  0.748  1.0
  O  O9  1  0.723  0.972  0.252  1.0
  O  O10  1  0.278  0.534  0.252  1.0
  O  O11  1  0.778  0.466  0.748  1.0
  F  F12  1  0.738  0.514  0.253  1.0
  F  F13  1  0.007  0.248  0.986  1.0
  F  F14  1  0.002  0.252  0.515  1.0
  F  F15  1  0.764  0.017  0.748  1.0
  F  F16  1  0.502  0.748  0.485  1.0
  F  F17  1  0.507  0.752  0.014  1.0
  F  F18  1  0.238  0.486  0.747  1.0
  F  F19  1  0.264  0.983  0.252  1.0
[/CIF]
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