The compound described by Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to one K(1), one Ga(1), one Sb(2), and four equivalent Sb(1) atoms. K(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. Ga(1) is bonded in a trigonal planar geometry to six equivalent Cs(1) and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 11-coordinate geometry to eight equivalent Cs(1), two equivalent K(1), and one Ga(1) atom. In the second Sb site, Sb(2) is bonded to six equivalent Cs(1) and six equivalent K(1) atoms to form face-sharing SbCs6K6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs6K3GaSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.168
_cell_length_b   11.168
_cell_length_c   11.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1264.258
_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
  Cs  Cs0  1  0.209  0.419  0.542  1.0
  Cs  Cs1  1  0.791  0.209  0.042  1.0
  Cs  Cs2  1  0.419  0.209  0.042  1.0
  Cs  Cs3  1  0.581  0.791  0.542  1.0
  Cs  Cs4  1  0.209  0.791  0.542  1.0
  Cs  Cs5  1  0.791  0.581  0.458  1.0
  Cs  Cs6  1  0.791  0.209  0.458  1.0
  Cs  Cs7  1  0.791  0.581  0.042  1.0
  Cs  Cs8  1  0.419  0.209  0.458  1.0
  Cs  Cs9  1  0.581  0.791  0.958  1.0
  Cs  Cs10  1  0.209  0.419  0.958  1.0
  Cs  Cs11  1  0.209  0.791  0.958  1.0
  K  K12  1  0.119  0.238  0.250  1.0
  K  K13  1  0.881  0.119  0.750  1.0
  K  K14  1  0.238  0.119  0.750  1.0
  K  K15  1  0.762  0.881  0.250  1.0
  K  K16  1  0.119  0.881  0.250  1.0
  K  K17  1  0.881  0.762  0.750  1.0
  Ga  Ga18  1  0.333  0.667  0.250  1.0
  Ga  Ga19  1  0.667  0.333  0.750  1.0
  Sb  Sb20  1  0.473  0.527  0.250  1.0
  Sb  Sb21  1  0.945  0.473  0.750  1.0
  Sb  Sb22  1  0.527  0.055  0.750  1.0
  Sb  Sb23  1  0.473  0.945  0.250  1.0
  Sb  Sb24  1  0.055  0.527  0.250  1.0
  Sb  Sb25  1  0.527  0.473  0.750  1.0
  Sb  Sb26  1  0.000  0.000  0.000  1.0
  Sb  Sb27  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to one K(1), one Ga(1), one Sb(2), and four equivalent Sb(1) atoms. K(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. Ga(1) is bonded in a trigonal planar geometry to six equivalent Cs(1) and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 11-coordinate geometry to eight equivalent Cs(1), two equivalent K(1), and one Ga(1) atom. In the second Sb site, Sb(2) is bonded to six equivalent Cs(1) and six equivalent K(1) atoms to form face-sharing SbCs6K6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs6K3GaSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.168
_cell_length_b   11.168
_cell_length_c   11.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1264.258
_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
  Cs  Cs0  1  0.209  0.419  0.542  1.0
  Cs  Cs1  1  0.791  0.209  0.042  1.0
  Cs  Cs2  1  0.419  0.209  0.042  1.0
  Cs  Cs3  1  0.581  0.791  0.542  1.0
  Cs  Cs4  1  0.209  0.791  0.542  1.0
  Cs  Cs5  1  0.791  0.581  0.458  1.0
  Cs  Cs6  1  0.791  0.209  0.458  1.0
  Cs  Cs7  1  0.791  0.581  0.042  1.0
  Cs  Cs8  1  0.419  0.209  0.458  1.0
  Cs  Cs9  1  0.581  0.791  0.958  1.0
  Cs  Cs10  1  0.209  0.419  0.958  1.0
  Cs  Cs11  1  0.209  0.791  0.958  1.0
  K  K12  1  0.119  0.238  0.250  1.0
  K  K13  1  0.881  0.119  0.750  1.0
  K  K14  1  0.238  0.119  0.750  1.0
  K  K15  1  0.762  0.881  0.250  1.0
  K  K16  1  0.119  0.881  0.250  1.0
  K  K17  1  0.881  0.762  0.750  1.0
  Ga  Ga18  1  0.333  0.667  0.250  1.0
  Ga  Ga19  1  0.667  0.333  0.750  1.0
  Sb  Sb20  1  0.473  0.527  0.250  1.0
  Sb  Sb21  1  0.945  0.473  0.750  1.0
  Sb  Sb22  1  0.527  0.055  0.750  1.0
  Sb  Sb23  1  0.473  0.945  0.250  1.0
  Sb  Sb24  1  0.055  0.527  0.250  1.0
  Sb  Sb25  1  0.527  0.473  0.750  1.0
  Sb  Sb26  1  0.000  0.000  0.000  1.0
  Sb  Sb27  1  0.000  0.000  0.500  1.0
[/CIF]
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