The crystal structure described by Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(2), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one Se(3), one Se(5), two equivalent Se(10), and two equivalent Se(8) atoms to form FeSe6 octahedra that share corners with four equivalent Fe(4)Se6 octahedra, corners with four equivalent Ni(1)Se6 octahedra, and edges with two equivalent Fe(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the third Fe site, Fe(3) is bonded to two equivalent Se(4) and four equivalent Se(9) atoms to form FeSe6 octahedra that share corners with eight equivalent Ni(1)Se6 octahedra and edges with two equivalent Fe(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the fourth Fe site, Fe(4) is bonded to one Se(6), one Se(8), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth Fe site, Fe(5) is bonded to two equivalent Se(7) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. Ni(1) is bonded to one Se(10), one Se(9), two equivalent Se(4), and two equivalent Se(5) atoms to form NiSe6 octahedra that share corners with four equivalent Fe(2)Se6 octahedra, corners with four equivalent Fe(3)Se6 octahedra, and edges with two equivalent Ni(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(5) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Ni(1) atoms. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Ni(1) atoms. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Fe(4) and two equivalent Fe(1) atoms. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(1) atoms. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Fe(4) and two equivalent Fe(2) atoms. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one Ni(1) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe4NiSe10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   4.851
_cell_length_c   29.028
_cell_angle_alpha   89.779
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   509.411
_cell_formula_units_Z   2
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  0.500  0.500  0.900  1.0
  Fe  Fe1  1  0.500  0.500  0.100  1.0
  Fe  Fe2  1  0.500  0.498  0.300  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.502  0.700  1.0
  Fe  Fe5  1  0.000  0.000  0.800  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.000  1.000  0.200  1.0
  Ni  Ni8  1  0.000  1.000  0.400  1.0
  Ni  Ni9  1  0.000  0.000  0.600  1.0
  Se  Se10  1  0.500  0.281  0.827  1.0
  Se  Se11  1  0.500  0.281  0.026  1.0
  Se  Se12  1  0.500  0.281  0.226  1.0
  Se  Se13  1  0.500  0.293  0.427  1.0
  Se  Se14  1  0.500  0.294  0.627  1.0
  Se  Se15  1  0.500  0.719  0.974  1.0
  Se  Se16  1  0.500  0.719  0.173  1.0
  Se  Se17  1  0.500  0.706  0.373  1.0
  Se  Se18  1  0.500  0.707  0.573  1.0
  Se  Se19  1  0.500  0.719  0.774  1.0
  Se  Se20  1  0.000  0.781  0.874  1.0
  Se  Se21  1  0.000  0.781  0.073  1.0
  Se  Se22  1  0.000  0.783  0.273  1.0
  Se  Se23  1  0.000  0.781  0.475  1.0
  Se  Se24  1  0.000  0.779  0.675  1.0
  Se  Se25  1  0.000  0.219  0.926  1.0
  Se  Se26  1  0.000  0.219  0.126  1.0
  Se  Se27  1  0.000  0.221  0.325  1.0
  Se  Se28  1  0.000  0.219  0.525  1.0
  Se  Se29  1  0.000  0.217  0.727  1.0
[/CIF]
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The crystal structure described by Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(2), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one Se(3), one Se(5), two equivalent Se(10), and two equivalent Se(8) atoms to form FeSe6 octahedra that share corners with four equivalent Fe(4)Se6 octahedra, corners with four equivalent Ni(1)Se6 octahedra, and edges with two equivalent Fe(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the third Fe site, Fe(3) is bonded to two equivalent Se(4) and four equivalent Se(9) atoms to form FeSe6 octahedra that share corners with eight equivalent Ni(1)Se6 octahedra and edges with two equivalent Fe(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the fourth Fe site, Fe(4) is bonded to one Se(6), one Se(8), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth Fe site, Fe(5) is bonded to two equivalent Se(7) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. Ni(1) is bonded to one Se(10), one Se(9), two equivalent Se(4), and two equivalent Se(5) atoms to form NiSe6 octahedra that share corners with four equivalent Fe(2)Se6 octahedra, corners with four equivalent Fe(3)Se6 octahedra, and edges with two equivalent Ni(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(5) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Ni(1) atoms. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Ni(1) atoms. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Fe(4) and two equivalent Fe(1) atoms. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(1) atoms. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Fe(4) and two equivalent Fe(2) atoms. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one Ni(1) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe4NiSe10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   4.851
_cell_length_c   29.028
_cell_angle_alpha   89.779
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   509.411
_cell_formula_units_Z   2
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  0.500  0.500  0.900  1.0
  Fe  Fe1  1  0.500  0.500  0.100  1.0
  Fe  Fe2  1  0.500  0.498  0.300  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.502  0.700  1.0
  Fe  Fe5  1  0.000  0.000  0.800  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.000  1.000  0.200  1.0
  Ni  Ni8  1  0.000  1.000  0.400  1.0
  Ni  Ni9  1  0.000  0.000  0.600  1.0
  Se  Se10  1  0.500  0.281  0.827  1.0
  Se  Se11  1  0.500  0.281  0.026  1.0
  Se  Se12  1  0.500  0.281  0.226  1.0
  Se  Se13  1  0.500  0.293  0.427  1.0
  Se  Se14  1  0.500  0.294  0.627  1.0
  Se  Se15  1  0.500  0.719  0.974  1.0
  Se  Se16  1  0.500  0.719  0.173  1.0
  Se  Se17  1  0.500  0.706  0.373  1.0
  Se  Se18  1  0.500  0.707  0.573  1.0
  Se  Se19  1  0.500  0.719  0.774  1.0
  Se  Se20  1  0.000  0.781  0.874  1.0
  Se  Se21  1  0.000  0.781  0.073  1.0
  Se  Se22  1  0.000  0.783  0.273  1.0
  Se  Se23  1  0.000  0.781  0.475  1.0
  Se  Se24  1  0.000  0.779  0.675  1.0
  Se  Se25  1  0.000  0.219  0.926  1.0
  Se  Se26  1  0.000  0.219  0.126  1.0
  Se  Se27  1  0.000  0.221  0.325  1.0
  Se  Se28  1  0.000  0.219  0.525  1.0
  Se  Se29  1  0.000  0.217  0.727  1.0
[/CIF]
.