The compound described by MgTi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to three equivalent Mg(1), four equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with five equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg5Ti7 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to five equivalent Mg(1), three equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with five equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Ti(1), and four equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   6.801
_cell_angle_alpha   77.087
_cell_angle_beta   77.087
_cell_angle_gamma   28.413
_symmetry_Int_Tables_number   1
_cell_volume   112.121
_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  0.528  0.528  0.196  1.0
  Mg  Mg1  1  0.472  0.472  0.804  1.0
  Ti  Ti2  1  0.792  0.792  0.147  1.0
  Ti  Ti3  1  0.151  0.151  0.475  1.0
  Ti  Ti4  1  0.849  0.849  0.525  1.0
  Ti  Ti5  1  0.208  0.208  0.853  1.0
[/CIF]
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The compound described by MgTi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to three equivalent Mg(1), four equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with five equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg5Ti7 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to five equivalent Mg(1), three equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with five equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Ti(1), and four equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   6.801
_cell_angle_alpha   77.087
_cell_angle_beta   77.087
_cell_angle_gamma   28.413
_symmetry_Int_Tables_number   1
_cell_volume   112.121
_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  0.528  0.528  0.196  1.0
  Mg  Mg1  1  0.472  0.472  0.804  1.0
  Ti  Ti2  1  0.792  0.792  0.147  1.0
  Ti  Ti3  1  0.151  0.151  0.475  1.0
  Ti  Ti4  1  0.849  0.849  0.525  1.0
  Ti  Ti5  1  0.208  0.208  0.853  1.0
[/CIF]
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