The material described by TmAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. Tm(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. Ag(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Tm(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeTm3Ag2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Tm(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeTm3Ag2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   6.801
_cell_length_c   13.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.412
_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
  Tm  Tm0  1  0.273  0.708  0.628  1.0
  Tm  Tm1  1  0.773  0.792  0.372  1.0
  Tm  Tm2  1  0.727  0.208  0.872  1.0
  Tm  Tm3  1  0.227  0.292  0.128  1.0
  Ag  Ag4  1  0.506  0.708  0.875  1.0
  Ag  Ag5  1  0.006  0.792  0.125  1.0
  Ag  Ag6  1  0.494  0.208  0.625  1.0
  Ag  Ag7  1  0.994  0.292  0.375  1.0
  Se  Se8  1  0.773  0.913  0.726  1.0
  Se  Se9  1  0.273  0.587  0.274  1.0
  Se  Se10  1  0.227  0.413  0.774  1.0
  Se  Se11  1  0.727  0.087  0.226  1.0
  Se  Se12  1  0.770  0.515  0.527  1.0
  Se  Se13  1  0.270  0.985  0.473  1.0
  Se  Se14  1  0.230  0.015  0.973  1.0
  Se  Se15  1  0.730  0.485  0.027  1.0
[/CIF]
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The material described by TmAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. Tm(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. Ag(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Tm(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeTm3Ag2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Tm(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeTm3Ag2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   6.801
_cell_length_c   13.613
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.412
_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
  Tm  Tm0  1  0.273  0.708  0.628  1.0
  Tm  Tm1  1  0.773  0.792  0.372  1.0
  Tm  Tm2  1  0.727  0.208  0.872  1.0
  Tm  Tm3  1  0.227  0.292  0.128  1.0
  Ag  Ag4  1  0.506  0.708  0.875  1.0
  Ag  Ag5  1  0.006  0.792  0.125  1.0
  Ag  Ag6  1  0.494  0.208  0.625  1.0
  Ag  Ag7  1  0.994  0.292  0.375  1.0
  Se  Se8  1  0.773  0.913  0.726  1.0
  Se  Se9  1  0.273  0.587  0.274  1.0
  Se  Se10  1  0.227  0.413  0.774  1.0
  Se  Se11  1  0.727  0.087  0.226  1.0
  Se  Se12  1  0.770  0.515  0.527  1.0
  Se  Se13  1  0.270  0.985  0.473  1.0
  Se  Se14  1  0.230  0.015  0.973  1.0
  Se  Se15  1  0.730  0.485  0.027  1.0
[/CIF]
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