The compound described by K5(NbO3)4F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. In the second K site, K(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form corner-sharing KO4F2 octahedra. The corner-sharing octahedra are not tilted. In the third K site, K(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one F(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(3), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(1) is bonded to one K(1), one K(3), one Nb(1), and one Nb(2) atom to form distorted OK2Nb2 tetrahedra that share corners with two equivalent F(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one K(2), one K(3), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(2) atom. F(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent K(3) atoms to form FK6 octahedra that share corners with two equivalent F(1)K6 octahedra and corners with four equivalent O(1)K2Nb2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5Nb4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.894
_cell_length_b   5.131
_cell_length_c   12.738
_cell_angle_alpha   69.376
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.593
_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  0.669  0.411  0.649  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.169  0.589  0.851  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  K  K4  1  0.831  0.411  0.149  1.0
  K  K5  1  0.331  0.589  0.351  1.0
  K  K6  1  0.144  0.272  0.170  1.0
  K  K7  1  0.644  0.728  0.330  1.0
  K  K8  1  0.356  0.272  0.670  1.0
  K  K9  1  0.856  0.728  0.830  1.0
  Nb  Nb10  1  0.013  0.329  0.646  1.0
  Nb  Nb11  1  0.513  0.671  0.854  1.0
  Nb  Nb12  1  0.987  0.671  0.354  1.0
  Nb  Nb13  1  0.487  0.329  0.146  1.0
  Nb  Nb14  1  0.144  0.934  0.524  1.0
  Nb  Nb15  1  0.644  0.066  0.976  1.0
  Nb  Nb16  1  0.856  0.066  0.476  1.0
  Nb  Nb17  1  0.356  0.934  0.024  1.0
  O  O18  1  0.371  0.849  0.883  1.0
  O  O19  1  0.629  0.151  0.117  1.0
  O  O20  1  0.022  0.678  0.216  1.0
  O  O21  1  0.522  0.322  0.284  1.0
  O  O22  1  0.978  0.322  0.784  1.0
  O  O23  1  0.478  0.678  0.716  1.0
  O  O24  1  0.217  0.081  0.002  1.0
  O  O25  1  0.717  0.919  0.498  1.0
  O  O26  1  0.783  0.919  0.998  1.0
  O  O27  1  0.283  0.081  0.502  1.0
  O  O28  1  0.102  1.000  0.671  1.0
  O  O29  1  0.602  0.000  0.829  1.0
  O  O30  1  0.871  0.151  0.617  1.0
  O  O31  1  0.398  1.000  0.171  1.0
  O  O32  1  0.163  0.548  0.620  1.0
  O  O33  1  0.663  0.452  0.880  1.0
  O  O34  1  0.837  0.452  0.380  1.0
  O  O35  1  0.337  0.548  0.120  1.0
  O  O36  1  0.459  0.282  0.962  1.0
  O  O37  1  0.959  0.718  0.538  1.0
  O  O38  1  0.541  0.718  0.038  1.0
  O  O39  1  0.041  0.282  0.462  1.0
  O  O40  1  0.898  0.000  0.329  1.0
  O  O41  1  0.129  0.849  0.383  1.0
  F  F42  1  0.500  0.500  0.500  1.0
  F  F43  1  0.000  0.500  0.000  1.0
[/CIF]
.
The compound described by K5(NbO3)4F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. In the second K site, K(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form corner-sharing KO4F2 octahedra. The corner-sharing octahedra are not tilted. In the third K site, K(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one F(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(3), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. In the third O site, O(1) is bonded to one K(1), one K(3), one Nb(1), and one Nb(2) atom to form distorted OK2Nb2 tetrahedra that share corners with two equivalent F(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one K(2), one K(3), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(2) atom. F(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent K(3) atoms to form FK6 octahedra that share corners with two equivalent F(1)K6 octahedra and corners with four equivalent O(1)K2Nb2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5Nb4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.894
_cell_length_b   5.131
_cell_length_c   12.738
_cell_angle_alpha   69.376
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.593
_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  0.669  0.411  0.649  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.169  0.589  0.851  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  K  K4  1  0.831  0.411  0.149  1.0
  K  K5  1  0.331  0.589  0.351  1.0
  K  K6  1  0.144  0.272  0.170  1.0
  K  K7  1  0.644  0.728  0.330  1.0
  K  K8  1  0.356  0.272  0.670  1.0
  K  K9  1  0.856  0.728  0.830  1.0
  Nb  Nb10  1  0.013  0.329  0.646  1.0
  Nb  Nb11  1  0.513  0.671  0.854  1.0
  Nb  Nb12  1  0.987  0.671  0.354  1.0
  Nb  Nb13  1  0.487  0.329  0.146  1.0
  Nb  Nb14  1  0.144  0.934  0.524  1.0
  Nb  Nb15  1  0.644  0.066  0.976  1.0
  Nb  Nb16  1  0.856  0.066  0.476  1.0
  Nb  Nb17  1  0.356  0.934  0.024  1.0
  O  O18  1  0.371  0.849  0.883  1.0
  O  O19  1  0.629  0.151  0.117  1.0
  O  O20  1  0.022  0.678  0.216  1.0
  O  O21  1  0.522  0.322  0.284  1.0
  O  O22  1  0.978  0.322  0.784  1.0
  O  O23  1  0.478  0.678  0.716  1.0
  O  O24  1  0.217  0.081  0.002  1.0
  O  O25  1  0.717  0.919  0.498  1.0
  O  O26  1  0.783  0.919  0.998  1.0
  O  O27  1  0.283  0.081  0.502  1.0
  O  O28  1  0.102  1.000  0.671  1.0
  O  O29  1  0.602  0.000  0.829  1.0
  O  O30  1  0.871  0.151  0.617  1.0
  O  O31  1  0.398  1.000  0.171  1.0
  O  O32  1  0.163  0.548  0.620  1.0
  O  O33  1  0.663  0.452  0.880  1.0
  O  O34  1  0.837  0.452  0.380  1.0
  O  O35  1  0.337  0.548  0.120  1.0
  O  O36  1  0.459  0.282  0.962  1.0
  O  O37  1  0.959  0.718  0.538  1.0
  O  O38  1  0.541  0.718  0.038  1.0
  O  O39  1  0.041  0.282  0.462  1.0
  O  O40  1  0.898  0.000  0.329  1.0
  O  O41  1  0.129  0.849  0.383  1.0
  F  F42  1  0.500  0.500  0.500  1.0
  F  F43  1  0.000  0.500  0.000  1.0
[/CIF]
.