The compound described by MgTi2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three Mg(1,1); two equivalent Ti(1); three equivalent Ti(3); and four Ti(2,2) atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra; corners with five equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra; edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra; faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with five Mg(1,1)Mg3Ti9 cuboctahedra. In the second Mg site, Mg(1) is bonded to three equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(3), and four equivalent Ti(2) atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra; corners with five equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra; edges with eight Mg(1,1)Mg3Ti9 cuboctahedra; faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with five Mg(1,1)Mg3Ti9 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four Mg(1,1); two equivalent Ti(3); and six Ti(2,2) atoms to form TiMg4Ti8 cuboctahedra that share corners with eight Mg(1,1)Mg3Ti9 cuboctahedra; edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra; faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with eight Mg(1,1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to four equivalent Mg(1), two equivalent Ti(3), three equivalent Ti(1), and three equivalent Ti(2) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to six Mg(1,1); two equivalent Ti(1); and four Ti(2,2) atoms. In the fourth Ti site, Ti(2) is bonded in a 12-coordinate geometry to four Mg(1,1); two equivalent Ti(3); three equivalent Ti(1); and three Ti(2,2) atoms. is represented by the CIF file [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   5.395
_cell_length_c   8.766
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.558
_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  0.000  0.919  0.163  1.0
  Mg  Mg1  1  0.000  0.919  0.837  1.0
  Mg  Mg2  1  0.500  0.081  0.337  1.0
  Mg  Mg3  1  0.500  0.081  0.663  1.0
  Ti  Ti4  1  0.000  0.436  0.000  1.0
  Ti  Ti5  1  0.000  0.417  0.335  1.0
  Ti  Ti6  1  0.000  0.858  0.500  1.0
  Ti  Ti7  1  0.000  0.417  0.665  1.0
  Ti  Ti8  1  0.500  0.142  0.000  1.0
  Ti  Ti9  1  0.500  0.583  0.165  1.0
  Ti  Ti10  1  0.500  0.564  0.500  1.0
  Ti  Ti11  1  0.500  0.583  0.835  1.0
[/CIF]
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The compound described by MgTi2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three Mg(1,1); two equivalent Ti(1); three equivalent Ti(3); and four Ti(2,2) atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra; corners with five equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra; edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra; faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with five Mg(1,1)Mg3Ti9 cuboctahedra. In the second Mg site, Mg(1) is bonded to three equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(3), and four equivalent Ti(2) atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra; corners with five equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with two equivalent Ti(1)Mg4Ti8 cuboctahedra; edges with eight Mg(1,1)Mg3Ti9 cuboctahedra; faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with five Mg(1,1)Mg3Ti9 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four Mg(1,1); two equivalent Ti(3); and six Ti(2,2) atoms to form TiMg4Ti8 cuboctahedra that share corners with eight Mg(1,1)Mg3Ti9 cuboctahedra; edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra; faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra; and faces with eight Mg(1,1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to four equivalent Mg(1), two equivalent Ti(3), three equivalent Ti(1), and three equivalent Ti(2) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to six Mg(1,1); two equivalent Ti(1); and four Ti(2,2) atoms. In the fourth Ti site, Ti(2) is bonded in a 12-coordinate geometry to four Mg(1,1); two equivalent Ti(3); three equivalent Ti(1); and three Ti(2,2) atoms. is represented by the CIF file [CIF]
data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   5.395
_cell_length_c   8.766
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.558
_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  0.000  0.919  0.163  1.0
  Mg  Mg1  1  0.000  0.919  0.837  1.0
  Mg  Mg2  1  0.500  0.081  0.337  1.0
  Mg  Mg3  1  0.500  0.081  0.663  1.0
  Ti  Ti4  1  0.000  0.436  0.000  1.0
  Ti  Ti5  1  0.000  0.417  0.335  1.0
  Ti  Ti6  1  0.000  0.858  0.500  1.0
  Ti  Ti7  1  0.000  0.417  0.665  1.0
  Ti  Ti8  1  0.500  0.142  0.000  1.0
  Ti  Ti9  1  0.500  0.583  0.165  1.0
  Ti  Ti10  1  0.500  0.564  0.500  1.0
  Ti  Ti11  1  0.500  0.583  0.835  1.0
[/CIF]
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