The material structure described by FeSP is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form distorted FeP3S3 octahedra that share corners with eight equivalent Fe(1)P3S3 octahedra, corners with three equivalent P(1)Fe3S tetrahedra, corners with three equivalent S(1)Fe3P tetrahedra, and edges with two equivalent Fe(1)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. P(1) is bonded to three equivalent Fe(1) and one S(1) atom to form PFe3S tetrahedra that share corners with three equivalent Fe(1)P3S3 octahedra, corners with four equivalent P(1)Fe3S tetrahedra, corners with nine equivalent S(1)Fe3P tetrahedra, and  an edgeedge with one P(1)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 67-72°. S(1) is bonded to three equivalent Fe(1) and one P(1) atom to form SFe3P tetrahedra that share corners with three equivalent Fe(1)P3S3 octahedra, corners with four equivalent S(1)Fe3P tetrahedra, corners with nine equivalent P(1)Fe3S tetrahedra, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 75-78°. is represented by the CIF card [CIF]
data_FePS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.484
_cell_length_b   5.490
_cell_length_c   5.537
_cell_angle_alpha   68.978
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.607
_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
  Fe  Fe0  1  0.001  0.724  0.293  1.0
  Fe  Fe1  1  0.501  0.276  0.207  1.0
  Fe  Fe2  1  0.999  0.276  0.707  1.0
  Fe  Fe3  1  0.499  0.724  0.793  1.0
  P  P4  1  0.626  0.852  0.374  1.0
  P  P5  1  0.126  0.148  0.126  1.0
  P  P6  1  0.374  0.148  0.626  1.0
  P  P7  1  0.874  0.852  0.874  1.0
  S  S8  1  0.375  0.660  0.185  1.0
  S  S9  1  0.875  0.340  0.315  1.0
  S  S10  1  0.625  0.340  0.815  1.0
  S  S11  1  0.125  0.660  0.685  1.0
[/CIF]
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The material structure described by FeSP is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form distorted FeP3S3 octahedra that share corners with eight equivalent Fe(1)P3S3 octahedra, corners with three equivalent P(1)Fe3S tetrahedra, corners with three equivalent S(1)Fe3P tetrahedra, and edges with two equivalent Fe(1)P3S3 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. P(1) is bonded to three equivalent Fe(1) and one S(1) atom to form PFe3S tetrahedra that share corners with three equivalent Fe(1)P3S3 octahedra, corners with four equivalent P(1)Fe3S tetrahedra, corners with nine equivalent S(1)Fe3P tetrahedra, and  an edgeedge with one P(1)Fe3S tetrahedra. The corner-sharing octahedral tilt angles range from 67-72°. S(1) is bonded to three equivalent Fe(1) and one P(1) atom to form SFe3P tetrahedra that share corners with three equivalent Fe(1)P3S3 octahedra, corners with four equivalent S(1)Fe3P tetrahedra, corners with nine equivalent P(1)Fe3S tetrahedra, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 75-78°. is represented by the CIF card [CIF]
data_FePS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.484
_cell_length_b   5.490
_cell_length_c   5.537
_cell_angle_alpha   68.978
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.607
_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
  Fe  Fe0  1  0.001  0.724  0.293  1.0
  Fe  Fe1  1  0.501  0.276  0.207  1.0
  Fe  Fe2  1  0.999  0.276  0.707  1.0
  Fe  Fe3  1  0.499  0.724  0.793  1.0
  P  P4  1  0.626  0.852  0.374  1.0
  P  P5  1  0.126  0.148  0.126  1.0
  P  P6  1  0.374  0.148  0.626  1.0
  P  P7  1  0.874  0.852  0.874  1.0
  S  S8  1  0.375  0.660  0.185  1.0
  S  S9  1  0.875  0.340  0.315  1.0
  S  S10  1  0.625  0.340  0.815  1.0
  S  S11  1  0.125  0.660  0.685  1.0
[/CIF]
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