The material structure described by K3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Nb(1) atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent K(1)K4Nb4 cuboctahedra, corners with eight equivalent K(2)K8Nb4 cuboctahedra, corners with eight equivalent Nb(1)K12 cuboctahedra, edges with four equivalent K(2)K8Nb4 cuboctahedra, edges with four equivalent Nb(1)K12 cuboctahedra, edges with twelve equivalent K(1)K4Nb4 cuboctahedra, and faces with six equivalent K(1)K4Nb4 cuboctahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Nb(1) atoms to form KK8Nb4 cuboctahedra that share corners with four equivalent K(2)K8Nb4 cuboctahedra, corners with eight equivalent Nb(1)K12 cuboctahedra, corners with sixteen equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(2)K8Nb4 cuboctahedra, faces with four equivalent K(2)K8Nb4 cuboctahedra, and faces with six equivalent Nb(1)K12 cuboctahedra. Nb(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form NbK12 cuboctahedra that share corners with four equivalent Nb(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Nb4 cuboctahedra, corners with sixteen equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent Nb(1)K12 cuboctahedra, faces with four equivalent Nb(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_K3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.923
_cell_length_b   6.923
_cell_length_c   6.923
_cell_angle_alpha   129.299
_cell_angle_beta   129.299
_cell_angle_gamma   74.530
_symmetry_Int_Tables_number   1
_cell_volume   193.620
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by K3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Nb(1) atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent K(1)K4Nb4 cuboctahedra, corners with eight equivalent K(2)K8Nb4 cuboctahedra, corners with eight equivalent Nb(1)K12 cuboctahedra, edges with four equivalent K(2)K8Nb4 cuboctahedra, edges with four equivalent Nb(1)K12 cuboctahedra, edges with twelve equivalent K(1)K4Nb4 cuboctahedra, and faces with six equivalent K(1)K4Nb4 cuboctahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Nb(1) atoms to form KK8Nb4 cuboctahedra that share corners with four equivalent K(2)K8Nb4 cuboctahedra, corners with eight equivalent Nb(1)K12 cuboctahedra, corners with sixteen equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(2)K8Nb4 cuboctahedra, faces with four equivalent K(2)K8Nb4 cuboctahedra, and faces with six equivalent Nb(1)K12 cuboctahedra. Nb(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form NbK12 cuboctahedra that share corners with four equivalent Nb(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Nb4 cuboctahedra, corners with sixteen equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent K(1)K4Nb4 cuboctahedra, edges with eight equivalent Nb(1)K12 cuboctahedra, faces with four equivalent Nb(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_K3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.923
_cell_length_b   6.923
_cell_length_c   6.923
_cell_angle_alpha   129.299
_cell_angle_beta   129.299
_cell_angle_gamma   74.530
_symmetry_Int_Tables_number   1
_cell_volume   193.620
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
[/CIF]
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