The material described by FeNbB crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), and four equivalent B(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), and four equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent B(2) atoms to form a mixture of distorted face and corner-sharing FeNb3B2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent B(2) atoms to form a mixture of distorted face and corner-sharing FeNb3B2 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1) and four equivalent Nb(2) atoms. In the second B site, B(2) is bonded to two equivalent Fe(1) and four equivalent Fe(2) atoms to form distorted face-sharing BFe6 pentagonal pyramids. is represented by the CIF file [CIF]
data_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.842
_cell_length_b   6.789
_cell_length_c   6.819
_cell_angle_alpha   119.857
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.107
_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
  Nb  Nb0  1  0.000  0.563  0.000  1.0
  Nb  Nb1  1  0.000  0.437  0.435  1.0
  Nb  Nb2  1  0.000  0.002  0.565  1.0
  Fe  Fe3  1  0.000  0.208  0.000  1.0
  Fe  Fe4  1  0.000  0.789  0.791  1.0
  Fe  Fe5  1  0.000  0.998  0.209  1.0
  B  B6  1  0.500  0.335  0.667  1.0
  B  B7  1  0.500  0.668  0.333  1.0
  B  B8  1  0.500  1.000  0.000  1.0
[/CIF]
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The material described by FeNbB crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), and four equivalent B(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), and four equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent B(2) atoms to form a mixture of distorted face and corner-sharing FeNb3B2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent B(2) atoms to form a mixture of distorted face and corner-sharing FeNb3B2 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1) and four equivalent Nb(2) atoms. In the second B site, B(2) is bonded to two equivalent Fe(1) and four equivalent Fe(2) atoms to form distorted face-sharing BFe6 pentagonal pyramids. is represented by the CIF file [CIF]
data_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.842
_cell_length_b   6.789
_cell_length_c   6.819
_cell_angle_alpha   119.857
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.107
_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
  Nb  Nb0  1  0.000  0.563  0.000  1.0
  Nb  Nb1  1  0.000  0.437  0.435  1.0
  Nb  Nb2  1  0.000  0.002  0.565  1.0
  Fe  Fe3  1  0.000  0.208  0.000  1.0
  Fe  Fe4  1  0.000  0.789  0.791  1.0
  Fe  Fe5  1  0.000  0.998  0.209  1.0
  B  B6  1  0.500  0.335  0.667  1.0
  B  B7  1  0.500  0.668  0.333  1.0
  B  B8  1  0.500  1.000  0.000  1.0
[/CIF]
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