The material structure described by SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Sm(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(5), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Sm(1), two equivalent Tl(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to one Sm(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(1) and one P(1) atom. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to two equivalent Sm(1) and one P(2) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Sm(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.756
_cell_length_b   6.912
_cell_length_c   10.355
_cell_angle_alpha   88.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.040
_cell_formula_units_Z   2
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  0.498  0.287  0.502  1.0
  Sm  Sm1  1  0.998  0.713  0.498  1.0
  Tl  Tl2  1  0.216  0.812  0.993  1.0
  Tl  Tl3  1  0.716  0.188  0.007  1.0
  P  P4  1  0.224  0.308  0.798  1.0
  P  P5  1  0.724  0.692  0.202  1.0
  P  P6  1  0.007  0.188  0.677  1.0
  P  P7  1  0.507  0.812  0.323  1.0
  Se  Se8  1  0.431  0.097  0.770  1.0
  Se  Se9  1  0.931  0.903  0.230  1.0
  Se  Se10  1  0.411  0.088  0.243  1.0
  Se  Se11  1  0.911  0.912  0.757  1.0
  Se  Se12  1  0.133  0.344  0.993  1.0
  Se  Se13  1  0.633  0.656  0.007  1.0
  Se  Se14  1  0.306  0.568  0.678  1.0
  Se  Se15  1  0.806  0.432  0.322  1.0
  Se  Se16  1  0.127  0.136  0.483  1.0
  Se  Se17  1  0.627  0.864  0.517  1.0
  Se  Se18  1  0.809  0.424  0.675  1.0
  Se  Se19  1  0.309  0.576  0.325  1.0
[/CIF]
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The material structure described by SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Sm(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(3), and one Se(4) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(5), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Sm(1), two equivalent Tl(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to one Sm(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm(1) and one P(1) atom. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to two equivalent Sm(1) and one P(2) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Sm(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.756
_cell_length_b   6.912
_cell_length_c   10.355
_cell_angle_alpha   88.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.040
_cell_formula_units_Z   2
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  0.498  0.287  0.502  1.0
  Sm  Sm1  1  0.998  0.713  0.498  1.0
  Tl  Tl2  1  0.216  0.812  0.993  1.0
  Tl  Tl3  1  0.716  0.188  0.007  1.0
  P  P4  1  0.224  0.308  0.798  1.0
  P  P5  1  0.724  0.692  0.202  1.0
  P  P6  1  0.007  0.188  0.677  1.0
  P  P7  1  0.507  0.812  0.323  1.0
  Se  Se8  1  0.431  0.097  0.770  1.0
  Se  Se9  1  0.931  0.903  0.230  1.0
  Se  Se10  1  0.411  0.088  0.243  1.0
  Se  Se11  1  0.911  0.912  0.757  1.0
  Se  Se12  1  0.133  0.344  0.993  1.0
  Se  Se13  1  0.633  0.656  0.007  1.0
  Se  Se14  1  0.306  0.568  0.678  1.0
  Se  Se15  1  0.806  0.432  0.322  1.0
  Se  Se16  1  0.127  0.136  0.483  1.0
  Se  Se17  1  0.627  0.864  0.517  1.0
  Se  Se18  1  0.809  0.424  0.675  1.0
  Se  Se19  1  0.309  0.576  0.325  1.0
[/CIF]
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