The material described by Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(4), one Se(5), one Se(6), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one Se(3), one Se(5), one Se(6), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the sixth Mo site, Mo(6) is bonded in a 6-coordinate geometry to one Fe(1), one Se(5), one Se(6), one Se(7), and two equivalent Se(8) atoms. Fe(1) is bonded in a 4-coordinate geometry to one Mo(6), one Se(1), one Se(2), one Se(6), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), one Mo(6), and one Fe(1) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), and one Fe(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), two equivalent Mo(6), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   9.615
_cell_length_c   9.723
_cell_angle_alpha   90.325
_cell_angle_beta   91.161
_cell_angle_gamma   95.831
_symmetry_Int_Tables_number   1
_cell_volume   635.690
_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  0.117  0.773  0.262  1.0
  Fe  Fe1  1  0.883  0.227  0.738  1.0
  Mo  Mo2  1  0.457  0.674  0.094  1.0
  Mo  Mo3  1  0.764  0.520  0.071  1.0
  Mo  Mo4  1  0.417  0.391  0.156  1.0
  Mo  Mo5  1  0.582  0.108  0.346  1.0
  Mo  Mo6  1  0.468  0.175  0.597  1.0
  Mo  Mo7  1  0.233  0.985  0.432  1.0
  Mo  Mo8  1  0.767  0.015  0.568  1.0
  Mo  Mo9  1  0.532  0.825  0.403  1.0
  Mo  Mo10  1  0.418  0.892  0.654  1.0
  Mo  Mo11  1  0.583  0.609  0.844  1.0
  Mo  Mo12  1  0.236  0.480  0.929  1.0
  Mo  Mo13  1  0.543  0.326  0.906  1.0
  Se  Se14  1  0.793  0.779  0.010  1.0
  Se  Se15  1  0.126  0.536  0.179  1.0
  Se  Se16  1  0.627  0.571  0.309  1.0
  Se  Se17  1  0.727  0.257  0.128  1.0
  Se  Se18  1  0.277  0.246  0.380  1.0
  Se  Se19  1  0.380  0.936  0.179  1.0
  Se  Se20  1  0.798  0.285  0.502  1.0
  Se  Se21  1  0.866  0.945  0.319  1.0
  Se  Se22  1  0.134  0.055  0.681  1.0
  Se  Se23  1  0.202  0.715  0.498  1.0
  Se  Se24  1  0.620  0.064  0.821  1.0
  Se  Se25  1  0.723  0.754  0.620  1.0
  Se  Se26  1  0.273  0.743  0.872  1.0
  Se  Se27  1  0.373  0.429  0.691  1.0
  Se  Se28  1  0.874  0.464  0.821  1.0
  Se  Se29  1  0.207  0.221  0.990  1.0
[/CIF]
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The material described by Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(4), one Se(5), one Se(6), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one Se(3), one Se(5), one Se(6), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the sixth Mo site, Mo(6) is bonded in a 6-coordinate geometry to one Fe(1), one Se(5), one Se(6), one Se(7), and two equivalent Se(8) atoms. Fe(1) is bonded in a 4-coordinate geometry to one Mo(6), one Se(1), one Se(2), one Se(6), one Se(7), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), one Mo(6), and one Fe(1) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), and one Fe(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), two equivalent Mo(6), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   9.615
_cell_length_c   9.723
_cell_angle_alpha   90.325
_cell_angle_beta   91.161
_cell_angle_gamma   95.831
_symmetry_Int_Tables_number   1
_cell_volume   635.690
_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  0.117  0.773  0.262  1.0
  Fe  Fe1  1  0.883  0.227  0.738  1.0
  Mo  Mo2  1  0.457  0.674  0.094  1.0
  Mo  Mo3  1  0.764  0.520  0.071  1.0
  Mo  Mo4  1  0.417  0.391  0.156  1.0
  Mo  Mo5  1  0.582  0.108  0.346  1.0
  Mo  Mo6  1  0.468  0.175  0.597  1.0
  Mo  Mo7  1  0.233  0.985  0.432  1.0
  Mo  Mo8  1  0.767  0.015  0.568  1.0
  Mo  Mo9  1  0.532  0.825  0.403  1.0
  Mo  Mo10  1  0.418  0.892  0.654  1.0
  Mo  Mo11  1  0.583  0.609  0.844  1.0
  Mo  Mo12  1  0.236  0.480  0.929  1.0
  Mo  Mo13  1  0.543  0.326  0.906  1.0
  Se  Se14  1  0.793  0.779  0.010  1.0
  Se  Se15  1  0.126  0.536  0.179  1.0
  Se  Se16  1  0.627  0.571  0.309  1.0
  Se  Se17  1  0.727  0.257  0.128  1.0
  Se  Se18  1  0.277  0.246  0.380  1.0
  Se  Se19  1  0.380  0.936  0.179  1.0
  Se  Se20  1  0.798  0.285  0.502  1.0
  Se  Se21  1  0.866  0.945  0.319  1.0
  Se  Se22  1  0.134  0.055  0.681  1.0
  Se  Se23  1  0.202  0.715  0.498  1.0
  Se  Se24  1  0.620  0.064  0.821  1.0
  Se  Se25  1  0.723  0.754  0.620  1.0
  Se  Se26  1  0.273  0.743  0.872  1.0
  Se  Se27  1  0.373  0.429  0.691  1.0
  Se  Se28  1  0.874  0.464  0.821  1.0
  Se  Se29  1  0.207  0.221  0.990  1.0
[/CIF]
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