The compound described by Tm4Ni13C4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(5), four equivalent Ni(3), and four equivalent Ni(4) atoms. In the second Tm site, Tm(2) is bonded in a 15-coordinate geometry to one Ni(5), two equivalent Ni(1), four equivalent Ni(3), four equivalent Ni(4), and four equivalent C(1) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent Tm(1), two equivalent Tm(2), and two equivalent C(2) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Tm(1), four equivalent Ni(4), and four equivalent Ni(5) atoms to form NiTm4Ni8 cuboctahedra that share corners with four equivalent C(2)Ni6 octahedra and faces with two equivalent Ni(2)Tm4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. In the third Ni site, Ni(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Tm(1), two equivalent Tm(2), one C(1), and one C(2) atom. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Tm(1), two equivalent Tm(2), one Ni(2), two equivalent Ni(5), and one C(2) atom. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Tm(2), two equivalent Tm(1), two equivalent Ni(2), and four equivalent Ni(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to four equivalent Tm(2), two equivalent Ni(3), and one C(1) atom. In the second C site, C(2) is bonded to two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms to form CNi6 octahedra that share corners with two equivalent Ni(2)Tm4Ni8 cuboctahedra and corners with two equivalent C(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Tm4Ni13C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.825
_cell_length_b   8.331
_cell_length_c   8.331
_cell_angle_alpha   91.446
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.409
_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
  Tm  Tm0  1  0.500  0.186  0.814  1.0
  Tm  Tm1  1  0.500  0.814  0.186  1.0
  Tm  Tm2  1  0.500  0.652  0.652  1.0
  Tm  Tm3  1  0.500  0.348  0.348  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.784  0.430  1.0
  Ni  Ni8  1  0.000  0.216  0.570  1.0
  Ni  Ni9  1  0.000  0.570  0.216  1.0
  Ni  Ni10  1  0.000  0.430  0.784  1.0
  Ni  Ni11  1  0.000  0.925  0.709  1.0
  Ni  Ni12  1  0.000  0.075  0.291  1.0
  Ni  Ni13  1  0.000  0.291  0.075  1.0
  Ni  Ni14  1  0.000  0.709  0.925  1.0
  Ni  Ni15  1  0.500  0.876  0.876  1.0
  Ni  Ni16  1  0.500  0.124  0.124  1.0
  C  C17  1  0.000  0.557  0.443  1.0
  C  C18  1  0.000  0.443  0.557  1.0
  C  C19  1  0.000  0.000  0.500  1.0
  C  C20  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by Tm4Ni13C4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(5), four equivalent Ni(3), and four equivalent Ni(4) atoms. In the second Tm site, Tm(2) is bonded in a 15-coordinate geometry to one Ni(5), two equivalent Ni(1), four equivalent Ni(3), four equivalent Ni(4), and four equivalent C(1) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent Tm(1), two equivalent Tm(2), and two equivalent C(2) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Tm(1), four equivalent Ni(4), and four equivalent Ni(5) atoms to form NiTm4Ni8 cuboctahedra that share corners with four equivalent C(2)Ni6 octahedra and faces with two equivalent Ni(2)Tm4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. In the third Ni site, Ni(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Tm(1), two equivalent Tm(2), one C(1), and one C(2) atom. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Tm(1), two equivalent Tm(2), one Ni(2), two equivalent Ni(5), and one C(2) atom. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Tm(2), two equivalent Tm(1), two equivalent Ni(2), and four equivalent Ni(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to four equivalent Tm(2), two equivalent Ni(3), and one C(1) atom. In the second C site, C(2) is bonded to two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms to form CNi6 octahedra that share corners with two equivalent Ni(2)Tm4Ni8 cuboctahedra and corners with two equivalent C(2)Ni6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Tm4Ni13C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.825
_cell_length_b   8.331
_cell_length_c   8.331
_cell_angle_alpha   91.446
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.409
_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
  Tm  Tm0  1  0.500  0.186  0.814  1.0
  Tm  Tm1  1  0.500  0.814  0.186  1.0
  Tm  Tm2  1  0.500  0.652  0.652  1.0
  Tm  Tm3  1  0.500  0.348  0.348  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.784  0.430  1.0
  Ni  Ni8  1  0.000  0.216  0.570  1.0
  Ni  Ni9  1  0.000  0.570  0.216  1.0
  Ni  Ni10  1  0.000  0.430  0.784  1.0
  Ni  Ni11  1  0.000  0.925  0.709  1.0
  Ni  Ni12  1  0.000  0.075  0.291  1.0
  Ni  Ni13  1  0.000  0.291  0.075  1.0
  Ni  Ni14  1  0.000  0.709  0.925  1.0
  Ni  Ni15  1  0.500  0.876  0.876  1.0
  Ni  Ni16  1  0.500  0.124  0.124  1.0
  C  C17  1  0.000  0.557  0.443  1.0
  C  C18  1  0.000  0.443  0.557  1.0
  C  C19  1  0.000  0.000  0.500  1.0
  C  C20  1  0.000  0.500  0.000  1.0
[/CIF]
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