The material structure described by FeNb2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. Fe(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(2), three equivalent Nb(1), and two equivalent Fe(1) atoms to form distorted SNb4Fe2 octahedra that share corners with three equivalent S(4)Nb3Fe trigonal pyramids, edges with four equivalent S(1)Nb4Fe2 octahedra, and edges with three equivalent S(4)Nb3Fe trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Nb(2) and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded to one Nb(2), two equivalent Nb(1), and one Fe(1) atom to form SNb3Fe trigonal pyramids that share corners with three equivalent S(1)Nb4Fe2 octahedra, corners with two equivalent S(4)Nb3Fe trigonal pyramids, and edges with three equivalent S(1)Nb4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-35°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.316
_cell_length_b   11.013
_cell_length_c   13.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.077
_cell_formula_units_Z   4
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  0.250  0.044  0.584  1.0
  Nb  Nb1  1  0.250  0.544  0.916  1.0
  Nb  Nb2  1  0.750  0.956  0.416  1.0
  Nb  Nb3  1  0.750  0.456  0.084  1.0
  Nb  Nb4  1  0.250  0.114  0.100  1.0
  Nb  Nb5  1  0.250  0.614  0.400  1.0
  Nb  Nb6  1  0.750  0.886  0.900  1.0
  Nb  Nb7  1  0.750  0.386  0.600  1.0
  Fe  Fe8  1  0.250  0.226  0.335  1.0
  Fe  Fe9  1  0.250  0.726  0.165  1.0
  Fe  Fe10  1  0.750  0.774  0.665  1.0
  Fe  Fe11  1  0.750  0.274  0.835  1.0
  S  S12  1  0.250  0.322  0.987  1.0
  S  S13  1  0.250  0.822  0.513  1.0
  S  S14  1  0.750  0.678  0.013  1.0
  S  S15  1  0.750  0.178  0.487  1.0
  S  S16  1  0.250  0.243  0.696  1.0
  S  S17  1  0.250  0.743  0.804  1.0
  S  S18  1  0.750  0.757  0.304  1.0
  S  S19  1  0.750  0.257  0.196  1.0
  S  S20  1  0.250  0.058  0.912  1.0
  S  S21  1  0.250  0.558  0.588  1.0
  S  S22  1  0.750  0.942  0.088  1.0
  S  S23  1  0.750  0.442  0.412  1.0
  S  S24  1  0.250  0.024  0.285  1.0
  S  S25  1  0.250  0.524  0.215  1.0
  S  S26  1  0.750  0.976  0.715  1.0
  S  S27  1  0.750  0.476  0.785  1.0
[/CIF]
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The material structure described by FeNb2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. Fe(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(2), three equivalent Nb(1), and two equivalent Fe(1) atoms to form distorted SNb4Fe2 octahedra that share corners with three equivalent S(4)Nb3Fe trigonal pyramids, edges with four equivalent S(1)Nb4Fe2 octahedra, and edges with three equivalent S(4)Nb3Fe trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Nb(2) and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded to one Nb(2), two equivalent Nb(1), and one Fe(1) atom to form SNb3Fe trigonal pyramids that share corners with three equivalent S(1)Nb4Fe2 octahedra, corners with two equivalent S(4)Nb3Fe trigonal pyramids, and edges with three equivalent S(1)Nb4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-35°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.316
_cell_length_b   11.013
_cell_length_c   13.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.077
_cell_formula_units_Z   4
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  0.250  0.044  0.584  1.0
  Nb  Nb1  1  0.250  0.544  0.916  1.0
  Nb  Nb2  1  0.750  0.956  0.416  1.0
  Nb  Nb3  1  0.750  0.456  0.084  1.0
  Nb  Nb4  1  0.250  0.114  0.100  1.0
  Nb  Nb5  1  0.250  0.614  0.400  1.0
  Nb  Nb6  1  0.750  0.886  0.900  1.0
  Nb  Nb7  1  0.750  0.386  0.600  1.0
  Fe  Fe8  1  0.250  0.226  0.335  1.0
  Fe  Fe9  1  0.250  0.726  0.165  1.0
  Fe  Fe10  1  0.750  0.774  0.665  1.0
  Fe  Fe11  1  0.750  0.274  0.835  1.0
  S  S12  1  0.250  0.322  0.987  1.0
  S  S13  1  0.250  0.822  0.513  1.0
  S  S14  1  0.750  0.678  0.013  1.0
  S  S15  1  0.750  0.178  0.487  1.0
  S  S16  1  0.250  0.243  0.696  1.0
  S  S17  1  0.250  0.743  0.804  1.0
  S  S18  1  0.750  0.757  0.304  1.0
  S  S19  1  0.750  0.257  0.196  1.0
  S  S20  1  0.250  0.058  0.912  1.0
  S  S21  1  0.250  0.558  0.588  1.0
  S  S22  1  0.750  0.942  0.088  1.0
  S  S23  1  0.750  0.442  0.412  1.0
  S  S24  1  0.250  0.024  0.285  1.0
  S  S25  1  0.250  0.524  0.215  1.0
  S  S26  1  0.750  0.976  0.715  1.0
  S  S27  1  0.750  0.476  0.785  1.0
[/CIF]
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