The compound described by K3Mo 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 in a 4-coordinate geometry to four equivalent K(2) and four equivalent Mo(1) atoms. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Mo(1) atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent K(2)K8Mo4 cuboctahedra, corners with eight equivalent Mo(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Mo4 cuboctahedra, faces with four equivalent K(2)K8Mo4 cuboctahedra, and faces with six equivalent Mo(1)K12 cuboctahedra. Mo(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent Mo(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Mo4 cuboctahedra, edges with eight equivalent Mo(1)K12 cuboctahedra, faces with four equivalent Mo(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_K3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.850
_cell_length_b   6.850
_cell_length_c   6.850
_cell_angle_alpha   127.673
_cell_angle_beta   127.673
_cell_angle_gamma   77.156
_symmetry_Int_Tables_number   1
_cell_volume   195.396
_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
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by K3Mo 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 in a 4-coordinate geometry to four equivalent K(2) and four equivalent Mo(1) atoms. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Mo(1) atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent K(2)K8Mo4 cuboctahedra, corners with eight equivalent Mo(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Mo4 cuboctahedra, faces with four equivalent K(2)K8Mo4 cuboctahedra, and faces with six equivalent Mo(1)K12 cuboctahedra. Mo(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent Mo(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Mo4 cuboctahedra, edges with eight equivalent Mo(1)K12 cuboctahedra, faces with four equivalent Mo(1)K12 cuboctahedra, and faces with six equivalent K(2)K8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_K3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.850
_cell_length_b   6.850
_cell_length_c   6.850
_cell_angle_alpha   127.673
_cell_angle_beta   127.673
_cell_angle_gamma   77.156
_symmetry_Int_Tables_number   1
_cell_volume   195.396
_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
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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