The crystal structure described by MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with nine equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   5.144
_cell_length_c   4.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.094
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.333  0.667  0.000  1.0
  Ti  Ti2  1  0.000  0.316  0.500  1.0
  Ti  Ti3  1  0.684  0.684  0.500  1.0
  Ti  Ti4  1  0.316  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with nine equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   5.144
_cell_length_c   4.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.094
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.333  0.667  0.000  1.0
  Ti  Ti2  1  0.000  0.316  0.500  1.0
  Ti  Ti3  1  0.684  0.684  0.500  1.0
  Ti  Ti4  1  0.316  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
[/CIF]
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