The compound described by Mg14TiNi crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with two equivalent Ni(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with two equivalent Ti(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10Ti2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ti(1)Mg12 cuboctahedra; and faces with four Mg(2,2)Mg10Ti2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Ti(1); and one Ni(1) atom. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one Ti(1); and one Ni(1) atom. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10Ti2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with three Mg(2,2)Mg10Ti2 cuboctahedra; faces with three equivalent Ti(1)Mg12 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. Ti(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form TiMg12 cuboctahedra that share corners with six equivalent Ti(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10Ti2 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10Ti2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10Ti2 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Ti(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.263
_cell_length_c   9.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   338.908
_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  0.164  0.832  0.125  1.0
  Mg  Mg1  1  0.174  0.837  0.625  1.0
  Mg  Mg2  1  0.668  0.336  0.125  1.0
  Mg  Mg3  1  0.663  0.326  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.663  0.837  0.625  1.0
  Mg  Mg6  1  0.325  0.175  0.368  1.0
  Mg  Mg7  1  0.325  0.175  0.882  1.0
  Mg  Mg8  1  0.325  0.650  0.368  1.0
  Mg  Mg9  1  0.325  0.650  0.882  1.0
  Mg  Mg10  1  0.850  0.175  0.368  1.0
  Mg  Mg11  1  0.850  0.175  0.882  1.0
  Mg  Mg12  1  0.833  0.667  0.380  1.0
  Mg  Mg13  1  0.833  0.667  0.870  1.0
  Ti  Ti14  1  0.167  0.333  0.625  1.0
  Ni  Ni15  1  0.167  0.333  0.125  1.0
[/CIF]
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The compound described by Mg14TiNi crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with two equivalent Ni(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with two equivalent Ti(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10Ti2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ti(1)Mg12 cuboctahedra; and faces with four Mg(2,2)Mg10Ti2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Ti(1); and one Ni(1) atom. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one Ti(1); and one Ni(1) atom. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10Ti2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with three Mg(2,2)Mg10Ti2 cuboctahedra; faces with three equivalent Ti(1)Mg12 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. Ti(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form TiMg12 cuboctahedra that share corners with six equivalent Ti(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10Ti2 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10Ti2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10Ti2 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Ti(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg14TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.263
_cell_length_c   9.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   338.908
_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  0.164  0.832  0.125  1.0
  Mg  Mg1  1  0.174  0.837  0.625  1.0
  Mg  Mg2  1  0.668  0.336  0.125  1.0
  Mg  Mg3  1  0.663  0.326  0.625  1.0
  Mg  Mg4  1  0.668  0.832  0.125  1.0
  Mg  Mg5  1  0.663  0.837  0.625  1.0
  Mg  Mg6  1  0.325  0.175  0.368  1.0
  Mg  Mg7  1  0.325  0.175  0.882  1.0
  Mg  Mg8  1  0.325  0.650  0.368  1.0
  Mg  Mg9  1  0.325  0.650  0.882  1.0
  Mg  Mg10  1  0.850  0.175  0.368  1.0
  Mg  Mg11  1  0.850  0.175  0.882  1.0
  Mg  Mg12  1  0.833  0.667  0.380  1.0
  Mg  Mg13  1  0.833  0.667  0.870  1.0
  Ti  Ti14  1  0.167  0.333  0.625  1.0
  Ni  Ni15  1  0.167  0.333  0.125  1.0
[/CIF]
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