The material described by K3Ru 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 Ru(1) atoms to form distorted KK4Ru4 tetrahedra that share corners with eight equivalent K(2)K8Ru4 cuboctahedra, corners with eight equivalent K(1)K4Ru4 tetrahedra, edges with four equivalent K(2)K8Ru4 cuboctahedra, edges with twelve equivalent K(1)K4Ru4 tetrahedra, and faces with six equivalent K(1)K4Ru4 tetrahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Ru(1) atoms to form KK8Ru4 cuboctahedra that share corners with four equivalent K(2)K8Ru4 cuboctahedra, corners with sixteen equivalent K(1)K4Ru4 tetrahedra, edges with eight equivalent K(2)K8Ru4 cuboctahedra, edges with eight equivalent K(1)K4Ru4 tetrahedra, and faces with four equivalent K(2)K8Ru4 cuboctahedra. Ru(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and eight equivalent K(1) atoms. is represented by the CIF card [CIF]
data_K3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.091
_cell_length_b   6.091
_cell_length_c   6.091
_cell_angle_alpha   121.995
_cell_angle_beta   121.995
_cell_angle_gamma   86.578
_symmetry_Int_Tables_number   1
_cell_volume   154.654
_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
  Ru  Ru3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by K3Ru 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 Ru(1) atoms to form distorted KK4Ru4 tetrahedra that share corners with eight equivalent K(2)K8Ru4 cuboctahedra, corners with eight equivalent K(1)K4Ru4 tetrahedra, edges with four equivalent K(2)K8Ru4 cuboctahedra, edges with twelve equivalent K(1)K4Ru4 tetrahedra, and faces with six equivalent K(1)K4Ru4 tetrahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Ru(1) atoms to form KK8Ru4 cuboctahedra that share corners with four equivalent K(2)K8Ru4 cuboctahedra, corners with sixteen equivalent K(1)K4Ru4 tetrahedra, edges with eight equivalent K(2)K8Ru4 cuboctahedra, edges with eight equivalent K(1)K4Ru4 tetrahedra, and faces with four equivalent K(2)K8Ru4 cuboctahedra. Ru(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and eight equivalent K(1) atoms. is represented by the CIF card [CIF]
data_K3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.091
_cell_length_b   6.091
_cell_length_c   6.091
_cell_angle_alpha   121.995
_cell_angle_beta   121.995
_cell_angle_gamma   86.578
_symmetry_Int_Tables_number   1
_cell_volume   154.654
_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
  Ru  Ru3  1  0.000  0.000  0.000  1.0
[/CIF]
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