The compound described by KNb3F9 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(12), one F(13), one F(15), one F(3), one F(5), and one F(8) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(16), one F(4), one F(6), and one F(7) atom. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(11), one F(12), one F(15), one F(17), one F(2), and one F(6) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. In the second Nb site, Nb(2) is bonded to one F(1), one F(11), one F(12), one F(16), one F(18), and one F(5) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. In the third Nb site, Nb(3) is bonded to one F(10), one F(13), one F(14), one F(3), one F(4), and one F(9) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the fourth Nb site, Nb(4) is bonded to one F(10), one F(15), one F(16), one F(5), one F(6), and one F(9) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the fifth Nb site, Nb(5) is bonded to one F(1), one F(14), one F(18), one F(3), one F(7), and one F(8) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the sixth Nb site, Nb(6) is bonded to one F(13), one F(17), one F(2), one F(4), one F(7), and one F(8) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(6) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one Nb(3), and one Nb(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(3), and one Nb(6) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one K(1), one Nb(2), and one Nb(4) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one K(2), one Nb(1), and one Nb(4) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one K(2), one Nb(5), and one Nb(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one K(1), one Nb(5), and one Nb(6) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one K(2), one Nb(1), and one Nb(2) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(2) atom. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one K(1), one Nb(3), and one Nb(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one K(2), one Nb(3), and one Nb(5) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(4) atom. In the sixteenth F site, F(16) is bonded in a 2-coordinate geometry to one K(2), one Nb(2), and one Nb(4) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(6) atom. In the eighteenth F site, F(18) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNb3F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   8.004
_cell_length_c   8.344
_cell_angle_alpha   89.154
_cell_angle_beta   88.999
_cell_angle_gamma   60.063
_symmetry_Int_Tables_number   1
_cell_volume   462.531
_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  0.968  0.518  0.245  1.0
  K  K1  1  0.022  0.495  0.750  1.0
  Nb  Nb2  1  0.498  0.999  0.996  1.0
  Nb  Nb3  1  0.499  0.500  0.003  1.0
  Nb  Nb4  1  0.000  0.999  0.500  1.0
  Nb  Nb5  1  1.000  1.000  1.000  1.0
  Nb  Nb6  1  0.499  0.500  0.503  1.0
  Nb  Nb7  1  0.499  1.000  0.496  1.0
  F  F8  1  0.538  0.512  0.753  1.0
  F  F9  1  0.457  0.053  0.246  1.0
  F  F10  1  0.806  0.306  0.478  1.0
  F  F11  1  0.193  0.113  0.520  1.0
  F  F12  1  0.807  0.308  0.030  1.0
  F  F13  1  0.193  0.111  0.964  1.0
  F  F14  1  0.395  0.301  0.543  1.0
  F  F15  1  0.604  0.698  0.457  1.0
  F  F16  1  0.040  0.980  0.249  1.0
  F  F17  1  0.960  0.018  0.750  1.0
  F  F18  1  0.393  0.305  0.964  1.0
  F  F19  1  0.606  0.696  0.034  1.0
  F  F20  1  0.807  0.886  0.472  1.0
  F  F21  1  0.193  0.694  0.530  1.0
  F  F22  1  0.805  0.886  0.027  1.0
  F  F23  1  0.192  0.694  0.979  1.0
  F  F24  1  0.543  0.944  0.746  1.0
  F  F25  1  0.461  0.487  0.254  1.0
[/CIF]
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The compound described by KNb3F9 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(12), one F(13), one F(15), one F(3), one F(5), and one F(8) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(16), one F(4), one F(6), and one F(7) atom. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(11), one F(12), one F(15), one F(17), one F(2), and one F(6) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. In the second Nb site, Nb(2) is bonded to one F(1), one F(11), one F(12), one F(16), one F(18), and one F(5) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. In the third Nb site, Nb(3) is bonded to one F(10), one F(13), one F(14), one F(3), one F(4), and one F(9) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the fourth Nb site, Nb(4) is bonded to one F(10), one F(15), one F(16), one F(5), one F(6), and one F(9) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the fifth Nb site, Nb(5) is bonded to one F(1), one F(14), one F(18), one F(3), one F(7), and one F(8) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. In the sixth Nb site, Nb(6) is bonded to one F(13), one F(17), one F(2), one F(4), one F(7), and one F(8) atom to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(6) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one K(1), one Nb(3), and one Nb(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one K(2), one Nb(3), and one Nb(6) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one K(1), one Nb(2), and one Nb(4) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one K(2), one Nb(1), and one Nb(4) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one K(2), one Nb(5), and one Nb(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one K(1), one Nb(5), and one Nb(6) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one K(2), one Nb(1), and one Nb(2) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(2) atom. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one K(1), one Nb(3), and one Nb(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one K(2), one Nb(3), and one Nb(5) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Nb(4) atom. In the sixteenth F site, F(16) is bonded in a 2-coordinate geometry to one K(2), one Nb(2), and one Nb(4) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(6) atom. In the eighteenth F site, F(18) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNb3F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.994
_cell_length_b   8.004
_cell_length_c   8.344
_cell_angle_alpha   89.154
_cell_angle_beta   88.999
_cell_angle_gamma   60.063
_symmetry_Int_Tables_number   1
_cell_volume   462.531
_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  0.968  0.518  0.245  1.0
  K  K1  1  0.022  0.495  0.750  1.0
  Nb  Nb2  1  0.498  0.999  0.996  1.0
  Nb  Nb3  1  0.499  0.500  0.003  1.0
  Nb  Nb4  1  0.000  0.999  0.500  1.0
  Nb  Nb5  1  1.000  1.000  1.000  1.0
  Nb  Nb6  1  0.499  0.500  0.503  1.0
  Nb  Nb7  1  0.499  1.000  0.496  1.0
  F  F8  1  0.538  0.512  0.753  1.0
  F  F9  1  0.457  0.053  0.246  1.0
  F  F10  1  0.806  0.306  0.478  1.0
  F  F11  1  0.193  0.113  0.520  1.0
  F  F12  1  0.807  0.308  0.030  1.0
  F  F13  1  0.193  0.111  0.964  1.0
  F  F14  1  0.395  0.301  0.543  1.0
  F  F15  1  0.604  0.698  0.457  1.0
  F  F16  1  0.040  0.980  0.249  1.0
  F  F17  1  0.960  0.018  0.750  1.0
  F  F18  1  0.393  0.305  0.964  1.0
  F  F19  1  0.606  0.696  0.034  1.0
  F  F20  1  0.807  0.886  0.472  1.0
  F  F21  1  0.193  0.694  0.530  1.0
  F  F22  1  0.805  0.886  0.027  1.0
  F  F23  1  0.192  0.694  0.979  1.0
  F  F24  1  0.543  0.944  0.746  1.0
  F  F25  1  0.461  0.487  0.254  1.0
[/CIF]
.