The material structure described by MgTi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form MgTi12 cuboctahedra that share corners with four equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1) and eight equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with eight equivalent Mg(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with sixteen equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with twelve equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(2)Mg4Ti8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.135
_cell_length_c   5.135
_cell_angle_alpha   132.626
_cell_angle_beta   132.626
_cell_angle_gamma   69.242
_symmetry_Int_Tables_number   1
_cell_volume   71.952
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by MgTi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form MgTi12 cuboctahedra that share corners with four equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1) and eight equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with eight equivalent Mg(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with sixteen equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with twelve equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with ten equivalent Ti(2)Mg4Ti8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.135
_cell_length_c   5.135
_cell_angle_alpha   132.626
_cell_angle_beta   132.626
_cell_angle_gamma   69.242
_symmetry_Int_Tables_number   1
_cell_volume   71.952
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.750  0.250  0.500  1.0
[/CIF]
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