The crystal structure described by ThNi3Al2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a distorted hexagonal planar geometry to four equivalent Ni(2), six equivalent Ni(1), and eight equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Th(1), four equivalent Ni(1), and four equivalent Al(1) atoms to form distorted NiTh4Al4Ni4 cuboctahedra that share corners with eight equivalent Ni(2)Th4Al4Ni4 cuboctahedra, corners with eight equivalent Al(1)Th4Ni6 cuboctahedra, edges with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, edges with twelve equivalent Al(1)Th4Ni6 cuboctahedra, faces with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, and faces with four equivalent Al(1)Th4Ni6 cuboctahedra. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Th(1), two equivalent Ni(2), and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Th(1), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlTh4Ni6 cuboctahedra that share corners with four equivalent Ni(2)Th4Al4Ni4 cuboctahedra, corners with ten equivalent Al(1)Th4Ni6 cuboctahedra, edges with six equivalent Ni(2)Th4Al4Ni4 cuboctahedra, edges with six equivalent Al(1)Th4Ni6 cuboctahedra, faces with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, and faces with six equivalent Al(1)Th4Ni6 cuboctahedra. is represented by the CIF file [CIF]
data_ThAl2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.040
_cell_length_b   5.040
_cell_length_c   4.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.996
_symmetry_Int_Tables_number   1
_cell_volume   92.271
_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
  Th  Th0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.000  0.500  1.0
  Al  Al2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.669  0.331  0.000  1.0
  Ni  Ni4  1  0.331  0.669  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by ThNi3Al2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a distorted hexagonal planar geometry to four equivalent Ni(2), six equivalent Ni(1), and eight equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Th(1), four equivalent Ni(1), and four equivalent Al(1) atoms to form distorted NiTh4Al4Ni4 cuboctahedra that share corners with eight equivalent Ni(2)Th4Al4Ni4 cuboctahedra, corners with eight equivalent Al(1)Th4Ni6 cuboctahedra, edges with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, edges with twelve equivalent Al(1)Th4Ni6 cuboctahedra, faces with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, and faces with four equivalent Al(1)Th4Ni6 cuboctahedra. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Th(1), two equivalent Ni(2), and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Th(1), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlTh4Ni6 cuboctahedra that share corners with four equivalent Ni(2)Th4Al4Ni4 cuboctahedra, corners with ten equivalent Al(1)Th4Ni6 cuboctahedra, edges with six equivalent Ni(2)Th4Al4Ni4 cuboctahedra, edges with six equivalent Al(1)Th4Ni6 cuboctahedra, faces with two equivalent Ni(2)Th4Al4Ni4 cuboctahedra, and faces with six equivalent Al(1)Th4Ni6 cuboctahedra. is represented by the CIF file [CIF]
data_ThAl2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.040
_cell_length_b   5.040
_cell_length_c   4.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.996
_symmetry_Int_Tables_number   1
_cell_volume   92.271
_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
  Th  Th0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.000  0.500  1.0
  Al  Al2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.669  0.331  0.000  1.0
  Ni  Ni4  1  0.331  0.669  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
[/CIF]
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