The material described by TmNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Tm site, Tm(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tm(2), three equivalent Tm(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted NiTm5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Tm6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Tm5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Tm5Ni7 cuboctahedra, faces with three equivalent Ni(3)Tm6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Tm5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tm(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Tm(1) and six equivalent Ni(1) atoms to form NiTm6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Tm5Ni7 cuboctahedra, edges with six equivalent Ni(3)Tm6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Tm5Ni7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   4.879
_cell_length_c   8.441
_cell_angle_alpha   73.231
_cell_angle_beta   73.231
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   164.101
_cell_formula_units_Z   3
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
  Tm  Tm0  1  0.139  0.139  0.583  1.0
  Tm  Tm1  1  0.861  0.861  0.417  1.0
  Tm  Tm2  1  1.000  1.000  0.000  1.0
  Ni  Ni3  1  0.080  0.583  0.754  1.0
  Ni  Ni4  1  0.583  0.583  0.754  1.0
  Ni  Ni5  1  0.583  0.080  0.754  1.0
  Ni  Ni6  1  0.920  0.417  0.246  1.0
  Ni  Ni7  1  0.417  0.417  0.246  1.0
  Ni  Ni8  1  0.417  0.920  0.246  1.0
  Ni  Ni9  1  0.333  0.333  1.000  1.0
  Ni  Ni10  1  0.667  0.667  0.000  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by TmNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Tm site, Tm(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tm(2), three equivalent Tm(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted NiTm5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Tm6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Tm5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Tm5Ni7 cuboctahedra, faces with three equivalent Ni(3)Tm6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Tm5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tm(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Tm(1) and six equivalent Ni(1) atoms to form NiTm6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Tm5Ni7 cuboctahedra, edges with six equivalent Ni(3)Tm6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Tm5Ni7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   4.879
_cell_length_c   8.441
_cell_angle_alpha   73.231
_cell_angle_beta   73.231
_cell_angle_gamma   60.035
_symmetry_Int_Tables_number   1
_cell_volume   164.101
_cell_formula_units_Z   3
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
  Tm  Tm0  1  0.139  0.139  0.583  1.0
  Tm  Tm1  1  0.861  0.861  0.417  1.0
  Tm  Tm2  1  1.000  1.000  0.000  1.0
  Ni  Ni3  1  0.080  0.583  0.754  1.0
  Ni  Ni4  1  0.583  0.583  0.754  1.0
  Ni  Ni5  1  0.583  0.080  0.754  1.0
  Ni  Ni6  1  0.920  0.417  0.246  1.0
  Ni  Ni7  1  0.417  0.417  0.246  1.0
  Ni  Ni8  1  0.417  0.920  0.246  1.0
  Ni  Ni9  1  0.333  0.333  1.000  1.0
  Ni  Ni10  1  0.667  0.667  0.000  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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