The compound described by Mg6TiNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms to form distorted MgMg8Ti2Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form TiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted NiMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.822
_cell_length_b   5.910
_cell_length_c   6.239
_cell_angle_alpha   118.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.588
_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  0.000  0.679  0.852  1.0
  Mg  Mg1  1  0.000  0.173  0.852  1.0
  Mg  Mg2  1  0.500  0.838  0.170  1.0
  Mg  Mg3  1  0.500  0.332  0.170  1.0
  Mg  Mg4  1  0.500  0.311  0.623  1.0
  Mg  Mg5  1  0.500  0.828  0.656  1.0
  Ni  Ni6  1  0.000  0.160  0.321  1.0
  Ti  Ti7  1  0.000  0.678  0.356  1.0
[/CIF]
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The compound described by Mg6TiNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms to form distorted MgMg8Ti2Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form TiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted NiMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.822
_cell_length_b   5.910
_cell_length_c   6.239
_cell_angle_alpha   118.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.588
_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  0.000  0.679  0.852  1.0
  Mg  Mg1  1  0.000  0.173  0.852  1.0
  Mg  Mg2  1  0.500  0.838  0.170  1.0
  Mg  Mg3  1  0.500  0.332  0.170  1.0
  Mg  Mg4  1  0.500  0.311  0.623  1.0
  Mg  Mg5  1  0.500  0.828  0.656  1.0
  Ni  Ni6  1  0.000  0.160  0.321  1.0
  Ti  Ti7  1  0.000  0.678  0.356  1.0
[/CIF]
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