The crystal structure described by MgTi is beta-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2); two equivalent Ti(2); and six Ti(1,1,1) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); three equivalent Mg(2); three equivalent Ti(2); and four Ti(1,1) atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra; corners with twelve equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with six equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with eight Ti(1,1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. In the third Ti site, Ti(2) is bonded to two equivalent Mg(1); six equivalent Mg(2); and four Ti(1,1,1) atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra; corners with twelve equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with six equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. In the fourth Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   5.911
_cell_angle_alpha   60.377
_cell_angle_beta   60.377
_cell_angle_gamma   59.535
_symmetry_Int_Tables_number   1
_cell_volume   116.103
_cell_formula_units_Z   3
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  0.335  0.665  0.000  1.0
  Mg  Mg1  1  0.162  0.164  0.504  1.0
  Mg  Mg2  1  0.836  0.838  0.496  1.0
  Ti  Ti3  1  0.659  0.994  0.007  1.0
  Ti  Ti4  1  0.006  0.341  0.993  1.0
  Ti  Ti5  1  0.502  0.498  0.500  1.0
[/CIF]
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The crystal structure described by MgTi is beta-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2); two equivalent Ti(2); and six Ti(1,1,1) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); three equivalent Mg(2); three equivalent Ti(2); and four Ti(1,1) atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra; corners with twelve equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with six equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with eight Ti(1,1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. In the third Ti site, Ti(2) is bonded to two equivalent Mg(1); six equivalent Mg(2); and four Ti(1,1,1) atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra; corners with twelve equivalent Mg(2)Mg5Ti7 cuboctahedra; edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra; edges with six equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with eight Ti(1,1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; and faces with eight Ti(1,1,1)Mg7Ti5 cuboctahedra. In the fourth Ti site, Ti(1) is bonded to three equivalent Mg(1); four equivalent Mg(2); two equivalent Ti(2); and three Ti(1,1) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra; corners with twelve Ti(1,1,1)Mg7Ti5 cuboctahedra; edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra; edges with six Ti(1,1)Mg7Ti5 cuboctahedra; edges with eight equivalent Mg(2)Mg5Ti7 cuboctahedra; faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra; faces with four Ti(1,1)Mg7Ti5 cuboctahedra; faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra; and faces with eight equivalent Mg(2)Mg5Ti7 cuboctahedra. is represented by the CIF card [CIF]
data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.265
_cell_length_b   5.265
_cell_length_c   5.911
_cell_angle_alpha   60.377
_cell_angle_beta   60.377
_cell_angle_gamma   59.535
_symmetry_Int_Tables_number   1
_cell_volume   116.103
_cell_formula_units_Z   3
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  0.335  0.665  0.000  1.0
  Mg  Mg1  1  0.162  0.164  0.504  1.0
  Mg  Mg2  1  0.836  0.838  0.496  1.0
  Ti  Ti3  1  0.659  0.994  0.007  1.0
  Ti  Ti4  1  0.006  0.341  0.993  1.0
  Ti  Ti5  1  0.502  0.498  0.500  1.0
[/CIF]
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