The compound described by Li2ULuS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two S(2,2) and four S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Lu(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, edges with four equivalent U(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two S(1,1) and four S(2,2) atoms to form LiS6 octahedra that share corners with two equivalent U(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent U(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. U(1) is bonded to two S(1,1) and four S(2,2) atoms to form US6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent U(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Lu(1) is bonded to two S(2,2) and four S(1,1) atoms to form LuS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Lu(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent U(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), two equivalent U(1), and one Lu(1) atom to form SLi3LuU2 octahedra that share corners with six S(2,2)Li3LuU2 octahedra; edges with four equivalent S(2)Li3LuU2 octahedra; and edges with eight S(1,1,1)Li3Lu2U octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. In the fourth S site, S(2) is bonded to one Li(1), two equivalent Li(2), two equivalent U(1), and one Lu(1) atom to form SLi3LuU2 octahedra that share corners with six S(2,2)Li3LuU2 octahedra; edges with four equivalent S(2)Li3LuU2 octahedra; and edges with eight S(1,1,1)Li3Lu2U octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2LuUS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.685
_cell_length_c   6.685
_cell_angle_alpha   132.435
_cell_angle_beta   132.435
_cell_angle_gamma   69.542
_symmetry_Int_Tables_number   1
_cell_volume   159.627
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  U  U3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.001  0.501  0.500  1.0
  S  S5  1  0.756  0.756  0.000  1.0
  S  S6  1  0.499  0.999  0.500  1.0
  S  S7  1  0.244  0.244  0.000  1.0
[/CIF]
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The compound described by Li2ULuS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two S(2,2) and four S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Lu(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, edges with four equivalent U(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two S(1,1) and four S(2,2) atoms to form LiS6 octahedra that share corners with two equivalent U(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent U(1)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. U(1) is bonded to two S(1,1) and four S(2,2) atoms to form US6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent U(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Lu(1) is bonded to two S(2,2) and four S(1,1) atoms to form LuS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Lu(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent U(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), two equivalent U(1), and one Lu(1) atom to form SLi3LuU2 octahedra that share corners with six S(2,2)Li3LuU2 octahedra; edges with four equivalent S(2)Li3LuU2 octahedra; and edges with eight S(1,1,1)Li3Lu2U octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. In the fourth S site, S(2) is bonded to one Li(1), two equivalent Li(2), two equivalent U(1), and one Lu(1) atom to form SLi3LuU2 octahedra that share corners with six S(2,2)Li3LuU2 octahedra; edges with four equivalent S(2)Li3LuU2 octahedra; and edges with eight S(1,1,1)Li3Lu2U octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth S site, S(1) is bonded to one Li(2), two equivalent Li(1), one U(1), and two equivalent Lu(1) atoms to form SLi3Lu2U octahedra that share corners with six S(1,1)Li3Lu2U octahedra; edges with four equivalent S(1)Li3Lu2U octahedra; and edges with eight S(2,2)Li3LuU2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2LuUS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.685
_cell_length_c   6.685
_cell_angle_alpha   132.435
_cell_angle_beta   132.435
_cell_angle_gamma   69.542
_symmetry_Int_Tables_number   1
_cell_volume   159.627
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  U  U3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.001  0.501  0.500  1.0
  S  S5  1  0.756  0.756  0.000  1.0
  S  S6  1  0.499  0.999  0.500  1.0
  S  S7  1  0.244  0.244  0.000  1.0
[/CIF]
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