The material described by Mg5Ti crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Ti3 cuboctahedra, corners with nine equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with three equivalent Ti(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   5.482
_cell_length_c   5.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.120
_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
  Mg  Mg0  1  0.670  0.000  0.000  1.0
  Mg  Mg1  1  0.330  0.330  0.000  1.0
  Mg  Mg2  1  0.000  0.670  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Mg5Ti crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Ti3 cuboctahedra, corners with nine equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with three equivalent Ti(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg5Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   5.482
_cell_length_c   5.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.120
_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
  Mg  Mg0  1  0.670  0.000  0.000  1.0
  Mg  Mg1  1  0.330  0.330  0.000  1.0
  Mg  Mg2  1  0.000  0.670  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Mg  Mg4  1  0.333  0.667  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
[/CIF]
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