The crystal structure described by KSrNb2O6F crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1), one Sr(2), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing FSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_KSrNb2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.199
_cell_length_b   12.199
_cell_length_c   12.199
_cell_angle_alpha   161.537
_cell_angle_beta   142.786
_cell_angle_gamma   41.848
_symmetry_Int_Tables_number   1
_cell_volume   347.150
_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  0.236  0.736  0.500  1.0
  K  K1  1  0.764  0.264  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.355  0.108  0.247  1.0
  Nb  Nb5  1  0.860  0.108  0.753  1.0
  Nb  Nb6  1  0.645  0.892  0.753  1.0
  Nb  Nb7  1  0.140  0.892  0.247  1.0
  O  O8  1  0.041  0.814  0.227  1.0
  O  O9  1  0.080  0.080  0.000  1.0
  O  O10  1  0.666  0.415  0.252  1.0
  O  O11  1  0.413  0.186  0.227  1.0
  O  O12  1  0.837  0.585  0.252  1.0
  O  O13  1  0.959  0.186  0.773  1.0
  O  O14  1  0.920  0.920  0.000  1.0
  O  O15  1  0.409  0.909  0.500  1.0
  O  O16  1  0.587  0.814  0.773  1.0
  O  O17  1  0.163  0.415  0.748  1.0
  O  O18  1  0.334  0.585  0.748  1.0
  O  O19  1  0.591  0.091  0.500  1.0
  F  F20  1  0.267  0.000  0.267  1.0
  F  F21  1  0.733  0.000  0.733  1.0
[/CIF]
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The crystal structure described by KSrNb2O6F crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1), one Sr(2), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing FSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_KSrNb2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.199
_cell_length_b   12.199
_cell_length_c   12.199
_cell_angle_alpha   161.537
_cell_angle_beta   142.786
_cell_angle_gamma   41.848
_symmetry_Int_Tables_number   1
_cell_volume   347.150
_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  0.236  0.736  0.500  1.0
  K  K1  1  0.764  0.264  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.355  0.108  0.247  1.0
  Nb  Nb5  1  0.860  0.108  0.753  1.0
  Nb  Nb6  1  0.645  0.892  0.753  1.0
  Nb  Nb7  1  0.140  0.892  0.247  1.0
  O  O8  1  0.041  0.814  0.227  1.0
  O  O9  1  0.080  0.080  0.000  1.0
  O  O10  1  0.666  0.415  0.252  1.0
  O  O11  1  0.413  0.186  0.227  1.0
  O  O12  1  0.837  0.585  0.252  1.0
  O  O13  1  0.959  0.186  0.773  1.0
  O  O14  1  0.920  0.920  0.000  1.0
  O  O15  1  0.409  0.909  0.500  1.0
  O  O16  1  0.587  0.814  0.773  1.0
  O  O17  1  0.163  0.415  0.748  1.0
  O  O18  1  0.334  0.585  0.748  1.0
  O  O19  1  0.591  0.091  0.500  1.0
  F  F20  1  0.267  0.000  0.267  1.0
  F  F21  1  0.733  0.000  0.733  1.0
[/CIF]
.