The compound described by HoTiFe11N crystallizes in the orthorhombic Imm2 space group. Ho(1) is bonded in a linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(1), and two equivalent N(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(1), and four equivalent Fe(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Ho(1), one Ti(1), one Fe(2), one Fe(3), one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent Fe(1)Ho2TiFe9 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, edges with four equivalent Fe(1)Ho2TiFe9 cuboctahedra, faces with six equivalent Fe(1)Ho2TiFe9 cuboctahedra, and faces with two equivalent N(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(1), and four equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Ho(1), two equivalent Ti(1), one Fe(2), one Fe(3), one Fe(6), two equivalent Fe(4), two equivalent Fe(5), and four equivalent Fe(1) atoms. N(1) is bonded to two equivalent Ho(1), one Fe(2), one Fe(3), and two equivalent Fe(4) atoms to form NHo2Fe4 octahedra that share corners with eight equivalent Fe(1)Ho2TiFe9 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, and faces with eight equivalent Fe(1)Ho2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_HoTiFe11N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.793
_cell_length_b   6.509
_cell_length_c   6.509
_cell_angle_alpha   97.463
_cell_angle_beta   111.604
_cell_angle_gamma   68.396
_symmetry_Int_Tables_number   1
_cell_volume   175.512
_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
  Ho  Ho0  1  0.006  0.994  0.006  1.0
  Ti  Ti1  1  0.635  0.365  0.635  1.0
  Fe  Fe2  1  0.500  0.998  0.499  1.0
  Fe  Fe3  1  0.001  0.998  0.499  1.0
  Fe  Fe4  1  0.500  0.501  0.002  1.0
  Fe  Fe5  1  0.001  0.501  0.002  1.0
  Fe  Fe6  1  0.726  0.774  0.226  1.0
  Fe  Fe7  1  0.277  0.223  0.777  1.0
  Fe  Fe8  1  0.498  0.780  0.775  1.0
  Fe  Fe9  1  0.498  0.225  0.220  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
  N  N13  1  0.501  0.999  0.001  1.0
[/CIF]
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The compound described by HoTiFe11N crystallizes in the orthorhombic Imm2 space group. Ho(1) is bonded in a linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(1), and two equivalent N(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(5), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(1), and four equivalent Fe(6) atoms. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Ho(1), one Ti(1), one Fe(2), one Fe(3), one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and two equivalent Fe(6) atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent Fe(1)Ho2TiFe9 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, edges with four equivalent Fe(1)Ho2TiFe9 cuboctahedra, faces with six equivalent Fe(1)Ho2TiFe9 cuboctahedra, and faces with two equivalent N(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(1), and one N(1) atom. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Ti(1), four equivalent Fe(1), and four equivalent Fe(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 14-coordinate geometry to one Ho(1), two equivalent Ti(1), one Fe(2), one Fe(3), one Fe(6), two equivalent Fe(4), two equivalent Fe(5), and four equivalent Fe(1) atoms. N(1) is bonded to two equivalent Ho(1), one Fe(2), one Fe(3), and two equivalent Fe(4) atoms to form NHo2Fe4 octahedra that share corners with eight equivalent Fe(1)Ho2TiFe9 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, and faces with eight equivalent Fe(1)Ho2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_HoTiFe11N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.793
_cell_length_b   6.509
_cell_length_c   6.509
_cell_angle_alpha   97.463
_cell_angle_beta   111.604
_cell_angle_gamma   68.396
_symmetry_Int_Tables_number   1
_cell_volume   175.512
_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
  Ho  Ho0  1  0.006  0.994  0.006  1.0
  Ti  Ti1  1  0.635  0.365  0.635  1.0
  Fe  Fe2  1  0.500  0.998  0.499  1.0
  Fe  Fe3  1  0.001  0.998  0.499  1.0
  Fe  Fe4  1  0.500  0.501  0.002  1.0
  Fe  Fe5  1  0.001  0.501  0.002  1.0
  Fe  Fe6  1  0.726  0.774  0.226  1.0
  Fe  Fe7  1  0.277  0.223  0.777  1.0
  Fe  Fe8  1  0.498  0.780  0.775  1.0
  Fe  Fe9  1  0.498  0.225  0.220  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
  N  N13  1  0.501  0.999  0.001  1.0
[/CIF]
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