The material described by Mg2Lu3MnS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. In the second Lu site, Lu(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Lu(1), one Lu(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one Mn(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Lu(2), and two equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_Lu3Mg2MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.701
_cell_length_b   7.618
_cell_length_c   7.711
_cell_angle_alpha   59.521
_cell_angle_beta   60.039
_cell_angle_gamma   59.660
_symmetry_Int_Tables_number   1
_cell_volume   317.954
_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  0.500  0.500  0.500  1.0
  Lu  Lu1  1  0.500  0.500  0.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.876  1.0
  Mg  Mg4  1  0.125  0.127  0.124  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.734  0.759  0.734  1.0
  S  S7  1  0.265  0.242  0.728  1.0
  S  S8  1  0.256  0.733  0.255  1.0
  S  S9  1  0.727  0.240  0.267  1.0
  S  S10  1  0.744  0.267  0.745  1.0
  S  S11  1  0.273  0.760  0.733  1.0
  S  S12  1  0.266  0.241  0.266  1.0
  S  S13  1  0.735  0.758  0.272  1.0
[/CIF]
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The material described by Mg2Lu3MnS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with three equivalent Mn(1)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent Mn(1)S6 octahedra. In the second Lu site, Lu(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Lu(1), one Lu(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one Mn(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Lu(2), and two equivalent Lu(1) atoms. is represented by the CIF file [CIF]
data_Lu3Mg2MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.701
_cell_length_b   7.618
_cell_length_c   7.711
_cell_angle_alpha   59.521
_cell_angle_beta   60.039
_cell_angle_gamma   59.660
_symmetry_Int_Tables_number   1
_cell_volume   317.954
_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  0.500  0.500  0.500  1.0
  Lu  Lu1  1  0.500  0.500  0.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.876  1.0
  Mg  Mg4  1  0.125  0.127  0.124  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.734  0.759  0.734  1.0
  S  S7  1  0.265  0.242  0.728  1.0
  S  S8  1  0.256  0.733  0.255  1.0
  S  S9  1  0.727  0.240  0.267  1.0
  S  S10  1  0.744  0.267  0.745  1.0
  S  S11  1  0.273  0.760  0.733  1.0
  S  S12  1  0.266  0.241  0.266  1.0
  S  S13  1  0.735  0.758  0.272  1.0
[/CIF]
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