The material structure described by DyTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Dy(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(4) 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 distorted L-shaped geometry to one Dy(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Dy(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Dy(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(2) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to two equivalent Dy(1) and one P(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Dy(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.654
_cell_length_b   6.874
_cell_length_c   10.432
_cell_angle_alpha   88.937
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.736
_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
  Dy  Dy0  1  0.497  0.283  0.502  1.0
  Dy  Dy1  1  0.997  0.717  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  0.010  0.186  0.673  1.0
  P  P5  1  0.510  0.814  0.327  1.0
  P  P6  1  0.228  0.311  0.794  1.0
  P  P7  1  0.728  0.689  0.206  1.0
  Se  Se8  1  0.413  0.091  0.247  1.0
  Se  Se9  1  0.913  0.909  0.753  1.0
  Se  Se10  1  0.440  0.101  0.766  1.0
  Se  Se11  1  0.940  0.899  0.234  1.0
  Se  Se12  1  0.136  0.127  0.483  1.0
  Se  Se13  1  0.636  0.873  0.517  1.0
  Se  Se14  1  0.136  0.347  0.987  1.0
  Se  Se15  1  0.636  0.653  0.013  1.0
  Se  Se16  1  0.810  0.424  0.666  1.0
  Se  Se17  1  0.310  0.576  0.334  1.0
  Se  Se18  1  0.305  0.566  0.668  1.0
  Se  Se19  1  0.805  0.434  0.332  1.0
[/CIF]
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The material structure described by DyTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. Dy(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(4) 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 distorted L-shaped geometry to one Dy(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Dy(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Dy(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one P(2) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to two equivalent Dy(1) and one P(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Dy(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.654
_cell_length_b   6.874
_cell_length_c   10.432
_cell_angle_alpha   88.937
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.736
_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
  Dy  Dy0  1  0.497  0.283  0.502  1.0
  Dy  Dy1  1  0.997  0.717  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  0.010  0.186  0.673  1.0
  P  P5  1  0.510  0.814  0.327  1.0
  P  P6  1  0.228  0.311  0.794  1.0
  P  P7  1  0.728  0.689  0.206  1.0
  Se  Se8  1  0.413  0.091  0.247  1.0
  Se  Se9  1  0.913  0.909  0.753  1.0
  Se  Se10  1  0.440  0.101  0.766  1.0
  Se  Se11  1  0.940  0.899  0.234  1.0
  Se  Se12  1  0.136  0.127  0.483  1.0
  Se  Se13  1  0.636  0.873  0.517  1.0
  Se  Se14  1  0.136  0.347  0.987  1.0
  Se  Se15  1  0.636  0.653  0.013  1.0
  Se  Se16  1  0.810  0.424  0.666  1.0
  Se  Se17  1  0.310  0.576  0.334  1.0
  Se  Se18  1  0.305  0.566  0.668  1.0
  Se  Se19  1  0.805  0.434  0.332  1.0
[/CIF]
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