The compound described by TbTiFe11C crystallizes in the orthorhombic Imm2 space group. Tb(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent C(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(5), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), and four equivalent Fe(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded to two equivalent Tb(1), one Ti(1), one Fe(1), one Fe(2), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Tb2TiFe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with four equivalent Fe(4)Tb2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Tb2TiFe9 cuboctahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(4), and four equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Tb(1), two equivalent Ti(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(5), and four equivalent Fe(4) atoms. C(1) is bonded to two equivalent Tb(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form CTb2Fe4 octahedra that share corners with eight equivalent Fe(4)Tb2TiFe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, and faces with eight equivalent Fe(4)Tb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbTiFe11C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   6.503
_cell_length_c   6.503
_cell_angle_alpha   97.808
_cell_angle_beta   112.003
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   177.104
_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
  Tb  Tb0  1  0.007  0.993  0.007  1.0
  Ti  Ti1  1  0.634  0.366  0.634  1.0
  Fe  Fe2  1  0.724  0.776  0.224  1.0
  Fe  Fe3  1  0.278  0.222  0.778  1.0
  Fe  Fe4  1  0.498  0.782  0.777  1.0
  Fe  Fe5  1  0.498  0.223  0.218  1.0
  Fe  Fe6  1  0.500  0.998  0.499  1.0
  Fe  Fe7  1  0.001  0.998  0.499  1.0
  Fe  Fe8  1  0.500  0.501  0.002  1.0
  Fe  Fe9  1  0.001  0.501  0.002  1.0
  Fe  Fe10  1  0.357  0.643  0.357  1.0
  Fe  Fe11  1  1.000  0.359  0.359  1.0
  Fe  Fe12  1  1.000  0.641  0.641  1.0
  C  C13  1  0.502  0.998  0.002  1.0
[/CIF]
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The compound described by TbTiFe11C crystallizes in the orthorhombic Imm2 space group. Tb(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent C(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Tb(1), one Fe(5), two equivalent Fe(2), two equivalent Fe(3), four equivalent Fe(4), and four equivalent Fe(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded to two equivalent Tb(1), one Ti(1), one Fe(1), one Fe(2), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Tb2TiFe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, edges with four equivalent Fe(4)Tb2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Tb2TiFe9 cuboctahedra, and faces with two equivalent C(1)Tb2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(4), and four equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Tb(1), two equivalent Ti(1), one Fe(1), one Fe(2), one Fe(6), two equivalent Fe(3), two equivalent Fe(5), and four equivalent Fe(4) atoms. C(1) is bonded to two equivalent Tb(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form CTb2Fe4 octahedra that share corners with eight equivalent Fe(4)Tb2TiFe9 cuboctahedra, corners with two equivalent C(1)Tb2Fe4 octahedra, and faces with eight equivalent Fe(4)Tb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbTiFe11C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   6.503
_cell_length_c   6.503
_cell_angle_alpha   97.808
_cell_angle_beta   112.003
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   177.104
_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
  Tb  Tb0  1  0.007  0.993  0.007  1.0
  Ti  Ti1  1  0.634  0.366  0.634  1.0
  Fe  Fe2  1  0.724  0.776  0.224  1.0
  Fe  Fe3  1  0.278  0.222  0.778  1.0
  Fe  Fe4  1  0.498  0.782  0.777  1.0
  Fe  Fe5  1  0.498  0.223  0.218  1.0
  Fe  Fe6  1  0.500  0.998  0.499  1.0
  Fe  Fe7  1  0.001  0.998  0.499  1.0
  Fe  Fe8  1  0.500  0.501  0.002  1.0
  Fe  Fe9  1  0.001  0.501  0.002  1.0
  Fe  Fe10  1  0.357  0.643  0.357  1.0
  Fe  Fe11  1  1.000  0.359  0.359  1.0
  Fe  Fe12  1  1.000  0.641  0.641  1.0
  C  C13  1  0.502  0.998  0.002  1.0
[/CIF]
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