The compound described by Sm2TlBr5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. Tl(1) is bonded in a 4-coordinate geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted water-like geometry to two equivalent Sm(2) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the fifth Br site, Br(5) is bonded to two equivalent Sm(1) and two equivalent Sm(2) atoms to form a mixture of corner and edge-sharing BrSm4 tetrahedra. is represented by the CIF file [CIF]
data_Sm2TlBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   9.190
_cell_length_c   13.378
_cell_angle_alpha   88.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   962.109
_cell_formula_units_Z   4
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  0.060  0.011  0.331  1.0
  Sm  Sm1  1  0.940  0.989  0.669  1.0
  Sm  Sm2  1  0.560  0.989  0.169  1.0
  Sm  Sm3  1  0.440  0.011  0.831  1.0
  Sm  Sm4  1  0.085  0.244  0.989  1.0
  Sm  Sm5  1  0.915  0.756  0.011  1.0
  Sm  Sm6  1  0.585  0.756  0.511  1.0
  Sm  Sm7  1  0.415  0.244  0.489  1.0
  Tl  Tl8  1  0.087  0.495  0.335  1.0
  Tl  Tl9  1  0.913  0.505  0.665  1.0
  Tl  Tl10  1  0.587  0.505  0.165  1.0
  Tl  Tl11  1  0.413  0.495  0.835  1.0
  Br  Br12  1  0.161  0.525  0.088  1.0
  Br  Br13  1  0.839  0.475  0.912  1.0
  Br  Br14  1  0.661  0.475  0.412  1.0
  Br  Br15  1  0.339  0.525  0.588  1.0
  Br  Br16  1  0.854  0.210  0.177  1.0
  Br  Br17  1  0.146  0.790  0.823  1.0
  Br  Br18  1  0.354  0.790  0.323  1.0
  Br  Br19  1  0.646  0.210  0.677  1.0
  Br  Br20  1  0.334  0.220  0.272  1.0
  Br  Br21  1  0.666  0.780  0.728  1.0
  Br  Br22  1  0.834  0.780  0.228  1.0
  Br  Br23  1  0.166  0.220  0.772  1.0
  Br  Br24  1  0.468  0.212  0.002  1.0
  Br  Br25  1  0.532  0.788  0.998  1.0
  Br  Br26  1  0.968  0.788  0.498  1.0
  Br  Br27  1  0.032  0.212  0.502  1.0
  Br  Br28  1  0.669  0.038  0.394  1.0
  Br  Br29  1  0.331  0.962  0.606  1.0
  Br  Br30  1  0.169  0.962  0.106  1.0
  Br  Br31  1  0.831  0.038  0.894  1.0
[/CIF]
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The compound described by Sm2TlBr5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. Tl(1) is bonded in a 4-coordinate geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted water-like geometry to two equivalent Sm(2) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Sm(2), two equivalent Sm(1), and one Tl(1) atom. In the fifth Br site, Br(5) is bonded to two equivalent Sm(1) and two equivalent Sm(2) atoms to form a mixture of corner and edge-sharing BrSm4 tetrahedra. is represented by the CIF file [CIF]
data_Sm2TlBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   9.190
_cell_length_c   13.378
_cell_angle_alpha   88.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   962.109
_cell_formula_units_Z   4
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  0.060  0.011  0.331  1.0
  Sm  Sm1  1  0.940  0.989  0.669  1.0
  Sm  Sm2  1  0.560  0.989  0.169  1.0
  Sm  Sm3  1  0.440  0.011  0.831  1.0
  Sm  Sm4  1  0.085  0.244  0.989  1.0
  Sm  Sm5  1  0.915  0.756  0.011  1.0
  Sm  Sm6  1  0.585  0.756  0.511  1.0
  Sm  Sm7  1  0.415  0.244  0.489  1.0
  Tl  Tl8  1  0.087  0.495  0.335  1.0
  Tl  Tl9  1  0.913  0.505  0.665  1.0
  Tl  Tl10  1  0.587  0.505  0.165  1.0
  Tl  Tl11  1  0.413  0.495  0.835  1.0
  Br  Br12  1  0.161  0.525  0.088  1.0
  Br  Br13  1  0.839  0.475  0.912  1.0
  Br  Br14  1  0.661  0.475  0.412  1.0
  Br  Br15  1  0.339  0.525  0.588  1.0
  Br  Br16  1  0.854  0.210  0.177  1.0
  Br  Br17  1  0.146  0.790  0.823  1.0
  Br  Br18  1  0.354  0.790  0.323  1.0
  Br  Br19  1  0.646  0.210  0.677  1.0
  Br  Br20  1  0.334  0.220  0.272  1.0
  Br  Br21  1  0.666  0.780  0.728  1.0
  Br  Br22  1  0.834  0.780  0.228  1.0
  Br  Br23  1  0.166  0.220  0.772  1.0
  Br  Br24  1  0.468  0.212  0.002  1.0
  Br  Br25  1  0.532  0.788  0.998  1.0
  Br  Br26  1  0.968  0.788  0.498  1.0
  Br  Br27  1  0.032  0.212  0.502  1.0
  Br  Br28  1  0.669  0.038  0.394  1.0
  Br  Br29  1  0.331  0.962  0.606  1.0
  Br  Br30  1  0.169  0.962  0.106  1.0
  Br  Br31  1  0.831  0.038  0.894  1.0
[/CIF]
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