The material structure described by MgTi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with fourteen equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Ti(2)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with ten Ti(2,2)Mg6Ti6 cuboctahedra. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Mg6Ti6 cuboctahedra; edges with six Ti(2,2)Mg6Ti6 cuboctahedra; edges with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve Ti(2,2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. In the third Ti site, Ti(2) is bonded to two equivalent Mg(2); four equivalent Mg(1); two equivalent Ti(1); and four Ti(2,2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four Ti(2,2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   4.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.824
_cell_formula_units_Z   4
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  0.012  0.506  0.000  1.0
  Mg  Mg1  1  0.494  0.506  0.000  1.0
  Mg  Mg2  1  0.494  0.988  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.703  0.851  0.500  1.0
  Ti  Ti6  1  0.149  0.297  0.500  1.0
  Ti  Ti7  1  0.149  0.851  0.500  1.0
[/CIF]
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The material structure described by MgTi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with fourteen equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Ti(2)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with ten Ti(2,2)Mg6Ti6 cuboctahedra. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Mg6Ti6 cuboctahedra; edges with six Ti(2,2)Mg6Ti6 cuboctahedra; edges with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve Ti(2,2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. In the third Ti site, Ti(2) is bonded to two equivalent Mg(2); four equivalent Mg(1); two equivalent Ti(1); and four Ti(2,2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four Ti(2,2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   4.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.824
_cell_formula_units_Z   4
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  0.012  0.506  0.000  1.0
  Mg  Mg1  1  0.494  0.506  0.000  1.0
  Mg  Mg2  1  0.494  0.988  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.703  0.851  0.500  1.0
  Ti  Ti6  1  0.149  0.297  0.500  1.0
  Ti  Ti7  1  0.149  0.851  0.500  1.0
[/CIF]
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