The compound described by YTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Y(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Se(5), two equivalent Se(4), and two equivalent Se(6) 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(5) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to two equivalent Y(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Y(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Tl(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a distorted L-shaped geometry to one Y(1), one Tl(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.663
_cell_length_b   6.871
_cell_length_c   10.363
_cell_angle_alpha   88.873
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.537
_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
  Y  Y0  1  0.498  0.285  0.502  1.0
  Y  Y1  1  0.998  0.715  0.498  1.0
  Tl  Tl2  1  0.220  0.816  0.992  1.0
  Tl  Tl3  1  0.720  0.184  0.008  1.0
  P  P4  1  0.009  0.188  0.676  1.0
  P  P5  1  0.509  0.812  0.324  1.0
  P  P6  1  0.228  0.310  0.796  1.0
  P  P7  1  0.728  0.690  0.204  1.0
  Se  Se8  1  0.810  0.425  0.670  1.0
  Se  Se9  1  0.310  0.575  0.330  1.0
  Se  Se10  1  0.309  0.568  0.672  1.0
  Se  Se11  1  0.809  0.432  0.328  1.0
  Se  Se12  1  0.133  0.129  0.484  1.0
  Se  Se13  1  0.633  0.871  0.516  1.0
  Se  Se14  1  0.439  0.100  0.767  1.0
  Se  Se15  1  0.939  0.900  0.233  1.0
  Se  Se16  1  0.413  0.091  0.244  1.0
  Se  Se17  1  0.913  0.909  0.756  1.0
  Se  Se18  1  0.136  0.347  0.990  1.0
  Se  Se19  1  0.636  0.653  0.010  1.0
[/CIF]
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The compound described by YTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Y(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Tl(1) is bonded in a 5-coordinate geometry to one Se(5), two equivalent Se(4), and two equivalent Se(6) 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(5) atom. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one P(1), one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to two equivalent Y(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Y(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Tl(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a distorted L-shaped geometry to one Y(1), one Tl(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.663
_cell_length_b   6.871
_cell_length_c   10.363
_cell_angle_alpha   88.873
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.537
_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
  Y  Y0  1  0.498  0.285  0.502  1.0
  Y  Y1  1  0.998  0.715  0.498  1.0
  Tl  Tl2  1  0.220  0.816  0.992  1.0
  Tl  Tl3  1  0.720  0.184  0.008  1.0
  P  P4  1  0.009  0.188  0.676  1.0
  P  P5  1  0.509  0.812  0.324  1.0
  P  P6  1  0.228  0.310  0.796  1.0
  P  P7  1  0.728  0.690  0.204  1.0
  Se  Se8  1  0.810  0.425  0.670  1.0
  Se  Se9  1  0.310  0.575  0.330  1.0
  Se  Se10  1  0.309  0.568  0.672  1.0
  Se  Se11  1  0.809  0.432  0.328  1.0
  Se  Se12  1  0.133  0.129  0.484  1.0
  Se  Se13  1  0.633  0.871  0.516  1.0
  Se  Se14  1  0.439  0.100  0.767  1.0
  Se  Se15  1  0.939  0.900  0.233  1.0
  Se  Se16  1  0.413  0.091  0.244  1.0
  Se  Se17  1  0.913  0.909  0.756  1.0
  Se  Se18  1  0.136  0.347  0.990  1.0
  Se  Se19  1  0.636  0.653  0.010  1.0
[/CIF]
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