The material described by Fe2GeS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Fe(2)S6 octahedra, corners with two equivalent Ge(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Ge(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Fe site, Fe(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra, corners with four equivalent Ge(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and  an edgeedge with one Ge(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. Ge(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted GeS4 tetrahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra,  an edgeedge with one Fe(2)S6 octahedra, and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Ge(1) atom. In the second S site, S(2) is bonded to one Fe(2), two equivalent Fe(1), and one Ge(1) atom to form corner-sharing SFe3Ge tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Fe2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   6.775
_cell_length_c   11.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.541
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.999  0.750  0.731  1.0
  Fe  Fe5  1  0.499  0.250  0.769  1.0
  Fe  Fe6  1  0.001  0.250  0.269  1.0
  Fe  Fe7  1  0.501  0.750  0.231  1.0
  Ge  Ge8  1  0.941  0.750  0.407  1.0
  Ge  Ge9  1  0.441  0.250  0.093  1.0
  Ge  Ge10  1  0.059  0.250  0.593  1.0
  Ge  Ge11  1  0.559  0.750  0.907  1.0
  S  S12  1  0.754  0.750  0.076  1.0
  S  S13  1  0.254  0.250  0.424  1.0
  S  S14  1  0.246  0.250  0.924  1.0
  S  S15  1  0.746  0.750  0.576  1.0
  S  S16  1  0.153  0.750  0.905  1.0
  S  S17  1  0.653  0.250  0.595  1.0
  S  S18  1  0.847  0.250  0.095  1.0
  S  S19  1  0.347  0.750  0.405  1.0
  S  S20  1  0.241  0.509  0.168  1.0
  S  S21  1  0.741  0.491  0.332  1.0
  S  S22  1  0.759  0.009  0.832  1.0
  S  S23  1  0.259  0.991  0.668  1.0
  S  S24  1  0.741  0.009  0.332  1.0
  S  S25  1  0.241  0.991  0.168  1.0
  S  S26  1  0.259  0.509  0.668  1.0
  S  S27  1  0.759  0.491  0.832  1.0
[/CIF]
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The material described by Fe2GeS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Fe(2)S6 octahedra, corners with two equivalent Ge(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Ge(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Fe site, Fe(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra, corners with four equivalent Ge(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and  an edgeedge with one Ge(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. Ge(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted GeS4 tetrahedra that share corners with two equivalent Fe(1)S6 octahedra, corners with four equivalent Fe(2)S6 octahedra,  an edgeedge with one Fe(2)S6 octahedra, and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Ge(1) atom. In the second S site, S(2) is bonded to one Fe(2), two equivalent Fe(1), and one Ge(1) atom to form corner-sharing SFe3Ge tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Fe2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   6.775
_cell_length_c   11.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.541
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.999  0.750  0.731  1.0
  Fe  Fe5  1  0.499  0.250  0.769  1.0
  Fe  Fe6  1  0.001  0.250  0.269  1.0
  Fe  Fe7  1  0.501  0.750  0.231  1.0
  Ge  Ge8  1  0.941  0.750  0.407  1.0
  Ge  Ge9  1  0.441  0.250  0.093  1.0
  Ge  Ge10  1  0.059  0.250  0.593  1.0
  Ge  Ge11  1  0.559  0.750  0.907  1.0
  S  S12  1  0.754  0.750  0.076  1.0
  S  S13  1  0.254  0.250  0.424  1.0
  S  S14  1  0.246  0.250  0.924  1.0
  S  S15  1  0.746  0.750  0.576  1.0
  S  S16  1  0.153  0.750  0.905  1.0
  S  S17  1  0.653  0.250  0.595  1.0
  S  S18  1  0.847  0.250  0.095  1.0
  S  S19  1  0.347  0.750  0.405  1.0
  S  S20  1  0.241  0.509  0.168  1.0
  S  S21  1  0.741  0.491  0.332  1.0
  S  S22  1  0.759  0.009  0.832  1.0
  S  S23  1  0.259  0.991  0.668  1.0
  S  S24  1  0.741  0.009  0.332  1.0
  S  S25  1  0.241  0.991  0.168  1.0
  S  S26  1  0.259  0.509  0.668  1.0
  S  S27  1  0.759  0.491  0.832  1.0
[/CIF]
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