The material described by MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Mg(1), four equivalent Ti(1), and six equivalent Ti(2) atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with fourteen equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with two equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with fourteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra, and faces with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), three equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg3Ti9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   5.671
_cell_length_c   5.671
_cell_angle_alpha   150.615
_cell_angle_beta   125.337
_cell_angle_gamma   63.274
_symmetry_Int_Tables_number   1
_cell_volume   72.312
_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  0.329  0.000  0.329  1.0
  Ti  Ti1  1  0.841  0.500  0.341  1.0
  Ti  Ti2  1  0.247  0.249  0.999  1.0
  Ti  Ti3  1  0.750  0.751  0.999  1.0
[/CIF]
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The material described by MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent Mg(1), four equivalent Ti(1), and six equivalent Ti(2) atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with fourteen equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with two equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with fourteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra, and faces with twelve equivalent Ti(2)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), three equivalent Ti(1), and six equivalent Ti(2) atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(2)Mg3Ti9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   5.671
_cell_length_c   5.671
_cell_angle_alpha   150.615
_cell_angle_beta   125.337
_cell_angle_gamma   63.274
_symmetry_Int_Tables_number   1
_cell_volume   72.312
_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  0.329  0.000  0.329  1.0
  Ti  Ti1  1  0.841  0.500  0.341  1.0
  Ti  Ti2  1  0.247  0.249  0.999  1.0
  Ti  Ti3  1  0.750  0.751  0.999  1.0
[/CIF]
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