The material described by MgTi3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), four equivalent Ti(2), and four equivalent Ti(3) atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with ten equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with two equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), four equivalent Ti(2), and four equivalent Ti(3) atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with ten equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with two equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Mg(1)Mg2Ti10 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with ten equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(3)Mg4Ti8 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with ten equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.857
_cell_length_b   4.859
_cell_length_c   5.280
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.282
_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  0.500  0.323  1.0
  Ti  Ti1  1  0.000  0.000  0.984  1.0
  Ti  Ti2  1  0.500  0.000  0.530  1.0
  Ti  Ti3  1  0.500  0.500  0.830  1.0
[/CIF]
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The material described by MgTi3 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), four equivalent Ti(2), and four equivalent Ti(3) atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with ten equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with two equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), four equivalent Ti(2), and four equivalent Ti(3) atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with ten equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with two equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Mg(1)Mg2Ti10 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with ten equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(3)Mg4Ti8 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with ten equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg4Ti8 cuboctahedra. is represented by the CIF file [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.857
_cell_length_b   4.859
_cell_length_c   5.280
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.282
_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  0.500  0.323  1.0
  Ti  Ti1  1  0.000  0.000  0.984  1.0
  Ti  Ti2  1  0.500  0.000  0.530  1.0
  Ti  Ti3  1  0.500  0.500  0.830  1.0
[/CIF]
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