The compound described by Lu4FeS7 crystallizes in the monoclinic Cm space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second Lu site, Lu(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. In the third Lu site, Lu(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form LuS6 octahedra that share  a cornercorner with one Lu(4)S6 octahedra,  a cornercorner with one Fe(1)S6 octahedra, and edges with two equivalent Lu(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the fourth Lu site, Lu(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form LuS6 octahedra that share  a cornercorner with one Lu(3)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent Lu(4)S6 octahedra, and edges with three equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. Fe(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form FeS6 octahedra that share  a cornercorner with one Lu(3)S6 octahedra, corners with two equivalent Lu(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with three equivalent Lu(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Lu(2), two equivalent Lu(4), and one Fe(1) atom to form SLu4Fe trigonal bipyramids that share  a cornercorner with one S(5)Lu3Fe tetrahedra, corners with four equivalent S(6)Lu4 tetrahedra, corners with two equivalent S(3)Lu5 trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(6)Lu4 tetrahedra,  an edgeedge with one S(4)Lu5 trigonal bipyramid, edges with two equivalent S(2)Lu3Fe2 trigonal bipyramids, and edges with two equivalent S(1)Lu4Fe trigonal bipyramids. In the second S site, S(2) is bonded to one Lu(4), two equivalent Lu(1), and two equivalent Fe(1) atoms to form SLu3Fe2 trigonal bipyramids that share  a cornercorner with one S(6)Lu4 tetrahedra, corners with four equivalent S(5)Lu3Fe tetrahedra, corners with two equivalent S(3)Lu5 trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(5)Lu3Fe tetrahedra,  an edgeedge with one S(3)Lu5 trigonal bipyramid, edges with two equivalent S(2)Lu3Fe2 trigonal bipyramids, and edges with two equivalent S(1)Lu4Fe trigonal bipyramids. In the third S site, S(3) is bonded to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(5)Lu3Fe tetrahedra, corners with two equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with two equivalent S(1)Lu4Fe trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(5)Lu3Fe tetrahedra, edges with two equivalent S(6)Lu4 tetrahedra,  an edgeedge with one S(2)Lu3Fe2 trigonal bipyramid, edges with two equivalent S(3)Lu5 trigonal bipyramids, and edges with three equivalent S(4)Lu5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Lu(1), two equivalent Lu(2), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(6)Lu4 tetrahedra, corners with two equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with two equivalent S(1)Lu4Fe trigonal bipyramids, corners with two equivalent S(3)Lu5 trigonal bipyramids,  an edgeedge with one S(6)Lu4 tetrahedra, edges with two equivalent S(5)Lu3Fe tetrahedra,  an edgeedge with one S(1)Lu4Fe trigonal bipyramid, edges with two equivalent S(4)Lu5 trigonal bipyramids, and edges with three equivalent S(3)Lu5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Lu(3), two equivalent Lu(1), and one Fe(1) atom to form distorted SLu3Fe tetrahedra that share  a cornercorner with one S(6)Lu4 tetrahedra, corners with two equivalent S(5)Lu3Fe tetrahedra,  a cornercorner with one S(1)Lu4Fe trigonal bipyramid, corners with four equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with four equivalent S(3)Lu5 trigonal bipyramids,  an edgeedge with one S(2)Lu3Fe2 trigonal bipyramid,  an edgeedge with one S(3)Lu5 trigonal bipyramid, and edges with two equivalent S(4)Lu5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Lu(3), one Lu(4), and two equivalent Lu(2) atoms to form SLu4 tetrahedra that share  a cornercorner with one S(5)Lu3Fe tetrahedra, corners with two equivalent S(6)Lu4 tetrahedra,  a cornercorner with one S(2)Lu3Fe2 trigonal bipyramid, corners with four equivalent S(1)Lu4Fe trigonal bipyramids, corners with four equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(1)Lu4Fe trigonal bipyramid,  an edgeedge with one S(4)Lu5 trigonal bipyramid, and edges with two equivalent S(3)Lu5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Lu(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.691
_cell_length_b   6.368
_cell_length_c   11.211
_cell_angle_alpha   103.781
_cell_angle_beta   90.000
_cell_angle_gamma   73.154
_symmetry_Int_Tables_number   1
_cell_volume   244.232
_cell_formula_units_Z   1
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
  Lu  Lu0  1  0.694  0.612  0.205  1.0
  Lu  Lu1  1  0.306  0.389  0.802  1.0
  Lu  Lu2  1  1.000  0.001  0.006  1.0
  Lu  Lu3  1  0.113  0.774  0.565  1.0
  Fe  Fe4  1  0.888  0.223  0.424  1.0
  S  S5  1  0.745  0.511  0.639  1.0
  S  S6  1  0.268  0.465  0.354  1.0
  S  S7  1  0.339  0.322  0.051  1.0
  S  S8  1  0.660  0.681  0.949  1.0
  S  S9  1  0.033  0.933  0.225  1.0
  S  S10  1  0.964  0.073  0.784  1.0
  S  S11  1  0.492  0.016  0.495  1.0
[/CIF]
.
The compound described by Lu4FeS7 crystallizes in the monoclinic Cm space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second Lu site, Lu(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. In the third Lu site, Lu(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form LuS6 octahedra that share  a cornercorner with one Lu(4)S6 octahedra,  a cornercorner with one Fe(1)S6 octahedra, and edges with two equivalent Lu(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the fourth Lu site, Lu(4) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms to form LuS6 octahedra that share  a cornercorner with one Lu(3)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, edges with two equivalent Lu(4)S6 octahedra, and edges with three equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. Fe(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form FeS6 octahedra that share  a cornercorner with one Lu(3)S6 octahedra, corners with two equivalent Lu(4)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with three equivalent Lu(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-53°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Lu(2), two equivalent Lu(4), and one Fe(1) atom to form SLu4Fe trigonal bipyramids that share  a cornercorner with one S(5)Lu3Fe tetrahedra, corners with four equivalent S(6)Lu4 tetrahedra, corners with two equivalent S(3)Lu5 trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(6)Lu4 tetrahedra,  an edgeedge with one S(4)Lu5 trigonal bipyramid, edges with two equivalent S(2)Lu3Fe2 trigonal bipyramids, and edges with two equivalent S(1)Lu4Fe trigonal bipyramids. In the second S site, S(2) is bonded to one Lu(4), two equivalent Lu(1), and two equivalent Fe(1) atoms to form SLu3Fe2 trigonal bipyramids that share  a cornercorner with one S(6)Lu4 tetrahedra, corners with four equivalent S(5)Lu3Fe tetrahedra, corners with two equivalent S(3)Lu5 trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(5)Lu3Fe tetrahedra,  an edgeedge with one S(3)Lu5 trigonal bipyramid, edges with two equivalent S(2)Lu3Fe2 trigonal bipyramids, and edges with two equivalent S(1)Lu4Fe trigonal bipyramids. In the third S site, S(3) is bonded to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(5)Lu3Fe tetrahedra, corners with two equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with two equivalent S(1)Lu4Fe trigonal bipyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(5)Lu3Fe tetrahedra, edges with two equivalent S(6)Lu4 tetrahedra,  an edgeedge with one S(2)Lu3Fe2 trigonal bipyramid, edges with two equivalent S(3)Lu5 trigonal bipyramids, and edges with three equivalent S(4)Lu5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Lu(1), two equivalent Lu(2), and two equivalent Lu(3) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(6)Lu4 tetrahedra, corners with two equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with two equivalent S(1)Lu4Fe trigonal bipyramids, corners with two equivalent S(3)Lu5 trigonal bipyramids,  an edgeedge with one S(6)Lu4 tetrahedra, edges with two equivalent S(5)Lu3Fe tetrahedra,  an edgeedge with one S(1)Lu4Fe trigonal bipyramid, edges with two equivalent S(4)Lu5 trigonal bipyramids, and edges with three equivalent S(3)Lu5 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Lu(3), two equivalent Lu(1), and one Fe(1) atom to form distorted SLu3Fe tetrahedra that share  a cornercorner with one S(6)Lu4 tetrahedra, corners with two equivalent S(5)Lu3Fe tetrahedra,  a cornercorner with one S(1)Lu4Fe trigonal bipyramid, corners with four equivalent S(2)Lu3Fe2 trigonal bipyramids, corners with four equivalent S(3)Lu5 trigonal bipyramids,  an edgeedge with one S(2)Lu3Fe2 trigonal bipyramid,  an edgeedge with one S(3)Lu5 trigonal bipyramid, and edges with two equivalent S(4)Lu5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Lu(3), one Lu(4), and two equivalent Lu(2) atoms to form SLu4 tetrahedra that share  a cornercorner with one S(5)Lu3Fe tetrahedra, corners with two equivalent S(6)Lu4 tetrahedra,  a cornercorner with one S(2)Lu3Fe2 trigonal bipyramid, corners with four equivalent S(1)Lu4Fe trigonal bipyramids, corners with four equivalent S(4)Lu5 trigonal bipyramids,  an edgeedge with one S(1)Lu4Fe trigonal bipyramid,  an edgeedge with one S(4)Lu5 trigonal bipyramid, and edges with two equivalent S(3)Lu5 trigonal bipyramids. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Lu(4) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.691
_cell_length_b   6.368
_cell_length_c   11.211
_cell_angle_alpha   103.781
_cell_angle_beta   90.000
_cell_angle_gamma   73.154
_symmetry_Int_Tables_number   1
_cell_volume   244.232
_cell_formula_units_Z   1
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
  Lu  Lu0  1  0.694  0.612  0.205  1.0
  Lu  Lu1  1  0.306  0.389  0.802  1.0
  Lu  Lu2  1  1.000  0.001  0.006  1.0
  Lu  Lu3  1  0.113  0.774  0.565  1.0
  Fe  Fe4  1  0.888  0.223  0.424  1.0
  S  S5  1  0.745  0.511  0.639  1.0
  S  S6  1  0.268  0.465  0.354  1.0
  S  S7  1  0.339  0.322  0.051  1.0
  S  S8  1  0.660  0.681  0.949  1.0
  S  S9  1  0.033  0.933  0.225  1.0
  S  S10  1  0.964  0.073  0.784  1.0
  S  S11  1  0.492  0.016  0.495  1.0
[/CIF]
.