The material described by MgTi2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to six equivalent Mg(1), two equivalent Ti(2), and four equivalent Ti(1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with eleven equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with eight equivalent Mg(1)Mg6Ti6 cuboctahedra, and faces with eight 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(1), and six equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with seven equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Mg(1)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eleven equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(2)Mg2Ti10 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   8.096
_cell_length_c   4.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   158.997
_symmetry_Int_Tables_number   1
_cell_volume   112.747
_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  0.782  0.218  0.250  1.0
  Mg  Mg1  1  0.218  0.782  0.750  1.0
  Ti  Ti2  1  0.100  0.900  0.250  1.0
  Ti  Ti3  1  0.450  0.550  0.250  1.0
  Ti  Ti4  1  0.550  0.450  0.750  1.0
  Ti  Ti5  1  0.900  0.100  0.750  1.0
[/CIF]
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The material described by MgTi2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to six equivalent Mg(1), two equivalent Ti(2), and four equivalent Ti(1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with eleven equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with eight equivalent Mg(1)Mg6Ti6 cuboctahedra, and faces with eight 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(1), and six equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with seven equivalent Ti(2)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Ti(2)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Mg(1)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eleven equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(2)Mg2Ti10 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   8.096
_cell_length_c   4.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   158.997
_symmetry_Int_Tables_number   1
_cell_volume   112.747
_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  0.782  0.218  0.250  1.0
  Mg  Mg1  1  0.218  0.782  0.750  1.0
  Ti  Ti2  1  0.100  0.900  0.250  1.0
  Ti  Ti3  1  0.450  0.550  0.250  1.0
  Ti  Ti4  1  0.550  0.450  0.750  1.0
  Ti  Ti5  1  0.900  0.100  0.750  1.0
[/CIF]
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