The compound described by KMg6Ti is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Ti(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Ti(1) atoms. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with six equivalent Ti(1)Mg12 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   5.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.098
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.841  0.682  0.500  1.0
  Mg  Mg2  1  0.318  0.159  0.500  1.0
  Mg  Mg3  1  0.841  0.159  0.500  1.0
  Mg  Mg4  1  0.178  0.357  0.000  1.0
  Mg  Mg5  1  0.643  0.822  0.000  1.0
  Mg  Mg6  1  0.178  0.822  0.000  1.0
  Ti  Ti7  1  0.333  0.667  0.500  1.0
[/CIF]
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The compound described by KMg6Ti is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Ti(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Ti(1) atoms. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with six equivalent Ti(1)Mg12 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   5.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.098
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.841  0.682  0.500  1.0
  Mg  Mg2  1  0.318  0.159  0.500  1.0
  Mg  Mg3  1  0.841  0.159  0.500  1.0
  Mg  Mg4  1  0.178  0.357  0.000  1.0
  Mg  Mg5  1  0.643  0.822  0.000  1.0
  Mg  Mg6  1  0.178  0.822  0.000  1.0
  Ti  Ti7  1  0.333  0.667  0.500  1.0
[/CIF]
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