The material structure described by Mg2Ti crystallizes in the trigonal R32 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to six Mg(1,1) and six Ti(1,1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg9Ti3 cuboctahedra. In the fourth Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the second Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the third Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the fourth Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four equivalent Ti(1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1,1)Mg8Ti4 cuboctahedra. is represented by the CIF card [CIF]
data_Mg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   5.978
_cell_angle_alpha   52.561
_cell_angle_beta   52.561
_cell_angle_gamma   52.561
_symmetry_Int_Tables_number   1
_cell_volume   124.710
_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
  Mg  Mg0  1  0.000  0.669  0.331  1.0
  Mg  Mg1  1  0.331  0.000  0.669  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.669  0.331  0.000  1.0
  Ti  Ti4  1  0.168  0.168  0.168  1.0
  Ti  Ti5  1  0.832  0.832  0.832  1.0
[/CIF]
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The material structure described by Mg2Ti crystallizes in the trigonal R32 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to six Mg(1,1) and six Ti(1,1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the third Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg9Ti3 cuboctahedra. In the fourth Mg site, Mg(1) is bonded to two equivalent Mg(2); six equivalent Mg(1); and four Ti(1,1,1,1) atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen Mg(1,1)Mg8Ti4 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with eight equivalent Mg(1)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1,1)Mg9Ti3 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the second Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the third Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four Ti(1,1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1)Mg8Ti4 cuboctahedra. In the fourth Ti site, Ti(1) is bonded to three equivalent Mg(2); six Mg(1,1,1); and three equivalent Ti(1) atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(1,1,1)Mg9Ti3 cuboctahedra; edges with six equivalent Ti(1)Mg9Ti3 cuboctahedra; edges with twelve Mg(1,1,1)Mg8Ti4 cuboctahedra; faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with four equivalent Ti(1)Mg9Ti3 cuboctahedra; and faces with twelve Mg(1,1,1)Mg8Ti4 cuboctahedra. is represented by the CIF card [CIF]
data_Mg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   5.978
_cell_angle_alpha   52.561
_cell_angle_beta   52.561
_cell_angle_gamma   52.561
_symmetry_Int_Tables_number   1
_cell_volume   124.710
_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
  Mg  Mg0  1  0.000  0.669  0.331  1.0
  Mg  Mg1  1  0.331  0.000  0.669  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.669  0.331  0.000  1.0
  Ti  Ti4  1  0.168  0.168  0.168  1.0
  Ti  Ti5  1  0.832  0.832  0.832  1.0
[/CIF]
.