The material described by TbTl(PSe3)2 is Zircon-derived structured and crystallizes in the monoclinic P2_1 space group. Tb(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 5-coordinate geometry to one Se(2), two equivalent Se(1), 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(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 Tb(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 Tb(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to two equivalent Tb(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one P(1) atom. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to two equivalent Tb(1) and one P(2) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Tb(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TbTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   6.816
_cell_length_c   10.345
_cell_angle_alpha   88.830
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   536.793
_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
  Tb  Tb0  1  0.497  0.284  0.502  1.0
  Tb  Tb1  1  0.997  0.716  0.498  1.0
  Tl  Tl2  1  0.219  0.818  0.993  1.0
  Tl  Tl3  1  0.719  0.182  0.007  1.0
  P  P4  1  0.227  0.310  0.794  1.0
  P  P5  1  0.727  0.690  0.206  1.0
  P  P6  1  0.009  0.185  0.675  1.0
  P  P7  1  0.509  0.815  0.325  1.0
  Se  Se8  1  0.438  0.100  0.768  1.0
  Se  Se9  1  0.938  0.900  0.232  1.0
  Se  Se10  1  0.415  0.090  0.244  1.0
  Se  Se11  1  0.915  0.910  0.756  1.0
  Se  Se12  1  0.305  0.568  0.671  1.0
  Se  Se13  1  0.805  0.432  0.329  1.0
  Se  Se14  1  0.134  0.348  0.986  1.0
  Se  Se15  1  0.634  0.652  0.014  1.0
  Se  Se16  1  0.133  0.129  0.485  1.0
  Se  Se17  1  0.633  0.871  0.515  1.0
  Se  Se18  1  0.810  0.421  0.669  1.0
  Se  Se19  1  0.310  0.579  0.331  1.0
[/CIF]
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The material described by TbTl(PSe3)2 is Zircon-derived structured and crystallizes in the monoclinic P2_1 space group. Tb(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 5-coordinate geometry to one Se(2), two equivalent Se(1), 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(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 Tb(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 Tb(1), one Tl(1), and one P(2) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to two equivalent Tb(1) and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one P(1) atom. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to two equivalent Tb(1) and one P(2) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to two equivalent Tb(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TbTl(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   6.816
_cell_length_c   10.345
_cell_angle_alpha   88.830
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   536.793
_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
  Tb  Tb0  1  0.497  0.284  0.502  1.0
  Tb  Tb1  1  0.997  0.716  0.498  1.0
  Tl  Tl2  1  0.219  0.818  0.993  1.0
  Tl  Tl3  1  0.719  0.182  0.007  1.0
  P  P4  1  0.227  0.310  0.794  1.0
  P  P5  1  0.727  0.690  0.206  1.0
  P  P6  1  0.009  0.185  0.675  1.0
  P  P7  1  0.509  0.815  0.325  1.0
  Se  Se8  1  0.438  0.100  0.768  1.0
  Se  Se9  1  0.938  0.900  0.232  1.0
  Se  Se10  1  0.415  0.090  0.244  1.0
  Se  Se11  1  0.915  0.910  0.756  1.0
  Se  Se12  1  0.305  0.568  0.671  1.0
  Se  Se13  1  0.805  0.432  0.329  1.0
  Se  Se14  1  0.134  0.348  0.986  1.0
  Se  Se15  1  0.634  0.652  0.014  1.0
  Se  Se16  1  0.133  0.129  0.485  1.0
  Se  Se17  1  0.633  0.871  0.515  1.0
  Se  Se18  1  0.810  0.421  0.669  1.0
  Se  Se19  1  0.310  0.579  0.331  1.0
[/CIF]
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