The material structure described by TmSm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. Tm(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form TmS6 octahedra that share corners with two equivalent Tm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra, edges with two equivalent Tm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with four equivalent Tm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with four equivalent Sm(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Sm site, Sm(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with two equivalent Sm(2)S6 octahedra, corners with four equivalent Tm(1)S6 octahedra, edges with two equivalent Tm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(2) and four equivalent Sm(1) atoms to form SSm6 octahedra that share corners with two equivalent S(1)Sm6 octahedra, corners with four equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(1)Sm6 octahedra, and edges with eight equivalent S(2)Sm4Tm2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Tm(1), two equivalent Sm(1), and two equivalent Sm(2) atoms to form SSm4Tm2 octahedra that share corners with six equivalent S(2)Sm4Tm2 octahedra, edges with four equivalent S(2)Sm4Tm2 octahedra, edges with four equivalent S(3)Sm4Tm2 octahedra, and edges with four equivalent S(1)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(3) is bonded to two equivalent Tm(1) and four equivalent Sm(1) atoms to form SSm4Tm2 octahedra that share corners with two equivalent S(3)Sm4Tm2 octahedra, corners with four equivalent S(1)Sm6 octahedra, edges with two equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(1)Sm6 octahedra, and edges with eight equivalent S(2)Sm4Tm2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Sm3TmS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.946
_cell_length_b   5.615
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.013
_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
  Sm  Sm0  1  0.500  0.500  0.255  1.0
  Sm  Sm1  1  0.000  0.000  0.500  1.0
  Sm  Sm2  1  0.500  0.500  0.745  1.0
  Tm  Tm3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.500  0.000  0.764  1.0
  S  S6  1  0.000  0.500  0.000  1.0
  S  S7  1  0.500  0.000  0.236  1.0
[/CIF]
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The material structure described by TmSm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. Tm(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form TmS6 octahedra that share corners with two equivalent Tm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra, edges with two equivalent Tm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with four equivalent Tm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with four equivalent Sm(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Sm site, Sm(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with two equivalent Sm(2)S6 octahedra, corners with four equivalent Tm(1)S6 octahedra, edges with two equivalent Tm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(2) and four equivalent Sm(1) atoms to form SSm6 octahedra that share corners with two equivalent S(1)Sm6 octahedra, corners with four equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(1)Sm6 octahedra, and edges with eight equivalent S(2)Sm4Tm2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Tm(1), two equivalent Sm(1), and two equivalent Sm(2) atoms to form SSm4Tm2 octahedra that share corners with six equivalent S(2)Sm4Tm2 octahedra, edges with four equivalent S(2)Sm4Tm2 octahedra, edges with four equivalent S(3)Sm4Tm2 octahedra, and edges with four equivalent S(1)Sm6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(3) is bonded to two equivalent Tm(1) and four equivalent Sm(1) atoms to form SSm4Tm2 octahedra that share corners with two equivalent S(3)Sm4Tm2 octahedra, corners with four equivalent S(1)Sm6 octahedra, edges with two equivalent S(3)Sm4Tm2 octahedra, edges with two equivalent S(1)Sm6 octahedra, and edges with eight equivalent S(2)Sm4Tm2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Sm3TmS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.946
_cell_length_b   5.615
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.013
_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
  Sm  Sm0  1  0.500  0.500  0.255  1.0
  Sm  Sm1  1  0.000  0.000  0.500  1.0
  Sm  Sm2  1  0.500  0.500  0.745  1.0
  Tm  Tm3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.500  0.000  0.764  1.0
  S  S6  1  0.000  0.500  0.000  1.0
  S  S7  1  0.500  0.000  0.236  1.0
[/CIF]
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