The structure described by NdTiFe11H crystallizes in the orthorhombic Imm2 space group. Nd(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent H(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Nd(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 H(1) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one H(1) atom. In the fourth Fe site, Fe(4) is bonded to two equivalent Nd(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 FeNd2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Nd2TiFe9 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, edges with four equivalent Fe(4)Nd2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Nd2TiFe9 cuboctahedra, and faces with two equivalent H(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. 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 Nd(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. H(1) is bonded to two equivalent Nd(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form HNd2Fe4 octahedra that share corners with eight equivalent Fe(4)Nd2TiFe9 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, and faces with eight equivalent Fe(4)Nd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdTiFe11H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.752
_cell_length_b   6.481
_cell_length_c   6.481
_cell_angle_alpha   97.352
_cell_angle_beta   111.508
_cell_angle_gamma   68.493
_symmetry_Int_Tables_number   1
_cell_volume   172.810
_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
  Nd  Nd0  1  0.006  0.994  0.006  1.0
  Ti  Ti1  1  0.632  0.368  0.632  1.0
  Fe  Fe2  1  0.732  0.768  0.232  1.0
  Fe  Fe3  1  0.272  0.228  0.772  1.0
  Fe  Fe4  1  0.498  0.776  0.772  1.0
  Fe  Fe5  1  0.498  0.228  0.224  1.0
  Fe  Fe6  1  0.500  0.997  0.499  1.0
  Fe  Fe7  1  0.002  0.997  0.499  1.0
  Fe  Fe8  1  0.500  0.501  0.003  1.0
  Fe  Fe9  1  0.002  0.501  0.003  1.0
  Fe  Fe10  1  0.357  0.643  0.357  1.0
  Fe  Fe11  1  0.000  0.358  0.359  1.0
  Fe  Fe12  1  0.000  0.641  0.642  1.0
  H  H13  1  0.501  0.999  0.001  1.0
[/CIF]
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The structure described by NdTiFe11H crystallizes in the orthorhombic Imm2 space group. Nd(1) is bonded in a distorted linear geometry to one Ti(1), two equivalent Fe(6), eight equivalent Fe(4), and two equivalent H(1) atoms. Ti(1) is bonded in a 14-coordinate geometry to one Nd(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 H(1) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Fe(6), four equivalent Fe(4), and one H(1) atom. In the fourth Fe site, Fe(4) is bonded to two equivalent Nd(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 FeNd2TiFe9 cuboctahedra that share corners with ten equivalent Fe(4)Nd2TiFe9 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, edges with four equivalent Fe(4)Nd2TiFe9 cuboctahedra, faces with six equivalent Fe(4)Nd2TiFe9 cuboctahedra, and faces with two equivalent H(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. 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 Nd(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. H(1) is bonded to two equivalent Nd(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form HNd2Fe4 octahedra that share corners with eight equivalent Fe(4)Nd2TiFe9 cuboctahedra, corners with two equivalent H(1)Nd2Fe4 octahedra, and faces with eight equivalent Fe(4)Nd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdTiFe11H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.752
_cell_length_b   6.481
_cell_length_c   6.481
_cell_angle_alpha   97.352
_cell_angle_beta   111.508
_cell_angle_gamma   68.493
_symmetry_Int_Tables_number   1
_cell_volume   172.810
_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
  Nd  Nd0  1  0.006  0.994  0.006  1.0
  Ti  Ti1  1  0.632  0.368  0.632  1.0
  Fe  Fe2  1  0.732  0.768  0.232  1.0
  Fe  Fe3  1  0.272  0.228  0.772  1.0
  Fe  Fe4  1  0.498  0.776  0.772  1.0
  Fe  Fe5  1  0.498  0.228  0.224  1.0
  Fe  Fe6  1  0.500  0.997  0.499  1.0
  Fe  Fe7  1  0.002  0.997  0.499  1.0
  Fe  Fe8  1  0.500  0.501  0.003  1.0
  Fe  Fe9  1  0.002  0.501  0.003  1.0
  Fe  Fe10  1  0.357  0.643  0.357  1.0
  Fe  Fe11  1  0.000  0.358  0.359  1.0
  Fe  Fe12  1  0.000  0.641  0.642  1.0
  H  H13  1  0.501  0.999  0.001  1.0
[/CIF]
.