The material described by La4MnCu6S10 crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(1), and two equivalent S(3) atoms. Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form MnS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form distorted CuS4 tetrahedra that share  a cornercorner with one Mn(1)S6 octahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Mn(1)S6 octahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the third Cu site, Cu(3) is bonded to one S(1), one S(4), and two equivalent S(5) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Mn(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Mn(1)S6 octahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are five inequivalent S sites. In the first S site, S(1) is bonded to one La(1), two equivalent La(2), one Mn(1), one Cu(2), and one Cu(3) atom to form distorted SLa3MnCu2 octahedra that share  a cornercorner with one S(1)La3MnCu2 octahedra, corners with four equivalent S(3)La4Cu trigonal bipyramids,  an edgeedge with one S(1)La3MnCu2 octahedra, edges with three equivalent S(2)La2MnCu3 octahedra, and  an edgeedge with one S(3)La4Cu trigonal bipyramid. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to one La(1), one La(2), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted SLa2MnCu3 octahedra that share  a cornercorner with one S(2)La2MnCu3 octahedra, corners with four equivalent S(3)La4Cu trigonal bipyramids,  an edgeedge with one S(2)La2MnCu3 octahedra, edges with three equivalent S(1)La3MnCu2 octahedra, and  an edgeedge with one S(3)La4Cu trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent S(2)La2MnCu3 octahedra, corners with four equivalent S(1)La3MnCu2 octahedra,  an edgeedge with one S(2)La2MnCu3 octahedra,  an edgeedge with one S(1)La3MnCu2 octahedra, and edges with two equivalent S(3)La4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-92°. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one La(1), one La(2), one Mn(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Mn(Cu3S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.589
_cell_length_b   7.296
_cell_length_c   8.817
_cell_angle_alpha   96.433
_cell_angle_beta   105.739
_cell_angle_gamma   89.880
_symmetry_Int_Tables_number   1
_cell_volume   405.230
_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
  La  La0  1  0.724  0.926  0.827  1.0
  La  La1  1  0.058  0.410  0.753  1.0
  La  La2  1  0.942  0.590  0.247  1.0
  La  La3  1  0.276  0.074  0.173  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.556  0.337  0.951  1.0
  Cu  Cu6  1  0.777  0.204  0.345  1.0
  Cu  Cu7  1  0.223  0.796  0.655  1.0
  Cu  Cu8  1  0.444  0.663  0.049  1.0
  Cu  Cu9  1  0.668  0.905  0.426  1.0
  Cu  Cu10  1  0.332  0.095  0.574  1.0
  S  S11  1  0.128  0.295  0.426  1.0
  S  S12  1  0.529  0.414  0.217  1.0
  S  S13  1  0.872  0.705  0.574  1.0
  S  S14  1  0.910  0.271  0.000  1.0
  S  S15  1  0.318  0.092  0.832  1.0
  S  S16  1  0.680  0.192  0.581  1.0
  S  S17  1  0.320  0.808  0.419  1.0
  S  S18  1  0.090  0.729  1.000  1.0
  S  S19  1  0.471  0.586  0.783  1.0
  S  S20  1  0.682  0.908  0.168  1.0
[/CIF]
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The material described by La4MnCu6S10 crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(1), and two equivalent S(3) atoms. Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form MnS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Mn(1)S6 octahedra,  a cornercorner with one Cu(3)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-66°. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form distorted CuS4 tetrahedra that share  a cornercorner with one Mn(1)S6 octahedra, corners with two equivalent Cu(3)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Mn(1)S6 octahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the third Cu site, Cu(3) is bonded to one S(1), one S(4), and two equivalent S(5) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Mn(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Mn(1)S6 octahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are five inequivalent S sites. In the first S site, S(1) is bonded to one La(1), two equivalent La(2), one Mn(1), one Cu(2), and one Cu(3) atom to form distorted SLa3MnCu2 octahedra that share  a cornercorner with one S(1)La3MnCu2 octahedra, corners with four equivalent S(3)La4Cu trigonal bipyramids,  an edgeedge with one S(1)La3MnCu2 octahedra, edges with three equivalent S(2)La2MnCu3 octahedra, and  an edgeedge with one S(3)La4Cu trigonal bipyramid. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to one La(1), one La(2), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted SLa2MnCu3 octahedra that share  a cornercorner with one S(2)La2MnCu3 octahedra, corners with four equivalent S(3)La4Cu trigonal bipyramids,  an edgeedge with one S(2)La2MnCu3 octahedra, edges with three equivalent S(1)La3MnCu2 octahedra, and  an edgeedge with one S(3)La4Cu trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent S(2)La2MnCu3 octahedra, corners with four equivalent S(1)La3MnCu2 octahedra,  an edgeedge with one S(2)La2MnCu3 octahedra,  an edgeedge with one S(1)La3MnCu2 octahedra, and edges with two equivalent S(3)La4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-92°. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one La(1), one La(2), one Mn(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Mn(Cu3S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.589
_cell_length_b   7.296
_cell_length_c   8.817
_cell_angle_alpha   96.433
_cell_angle_beta   105.739
_cell_angle_gamma   89.880
_symmetry_Int_Tables_number   1
_cell_volume   405.230
_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
  La  La0  1  0.724  0.926  0.827  1.0
  La  La1  1  0.058  0.410  0.753  1.0
  La  La2  1  0.942  0.590  0.247  1.0
  La  La3  1  0.276  0.074  0.173  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.556  0.337  0.951  1.0
  Cu  Cu6  1  0.777  0.204  0.345  1.0
  Cu  Cu7  1  0.223  0.796  0.655  1.0
  Cu  Cu8  1  0.444  0.663  0.049  1.0
  Cu  Cu9  1  0.668  0.905  0.426  1.0
  Cu  Cu10  1  0.332  0.095  0.574  1.0
  S  S11  1  0.128  0.295  0.426  1.0
  S  S12  1  0.529  0.414  0.217  1.0
  S  S13  1  0.872  0.705  0.574  1.0
  S  S14  1  0.910  0.271  0.000  1.0
  S  S15  1  0.318  0.092  0.832  1.0
  S  S16  1  0.680  0.192  0.581  1.0
  S  S17  1  0.320  0.808  0.419  1.0
  S  S18  1  0.090  0.729  1.000  1.0
  S  S19  1  0.471  0.586  0.783  1.0
  S  S20  1  0.682  0.908  0.168  1.0
[/CIF]
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