The structure described by ScAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. Sc(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. Ag(1) is bonded in a distorted see-saw-like 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 Sc(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Ag2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Sc(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Ag2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ScAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   6.781
_cell_length_c   13.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.156
_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
  Sc  Sc0  1  0.276  0.718  0.630  1.0
  Sc  Sc1  1  0.776  0.782  0.370  1.0
  Sc  Sc2  1  0.724  0.218  0.870  1.0
  Sc  Sc3  1  0.224  0.282  0.130  1.0
  Ag  Ag4  1  0.515  0.713  0.881  1.0
  Ag  Ag5  1  0.015  0.787  0.119  1.0
  Ag  Ag6  1  0.485  0.213  0.619  1.0
  Ag  Ag7  1  0.985  0.287  0.381  1.0
  Se  Se8  1  0.777  0.922  0.726  1.0
  Se  Se9  1  0.277  0.578  0.274  1.0
  Se  Se10  1  0.223  0.422  0.774  1.0
  Se  Se11  1  0.723  0.078  0.226  1.0
  Se  Se12  1  0.771  0.529  0.530  1.0
  Se  Se13  1  0.271  0.971  0.470  1.0
  Se  Se14  1  0.229  0.029  0.970  1.0
  Se  Se15  1  0.729  0.471  0.030  1.0
[/CIF]
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The structure described by ScAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. Sc(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. Ag(1) is bonded in a distorted see-saw-like 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 Sc(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Ag2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Sc(1) and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SeSc3Ag2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ScAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   6.781
_cell_length_c   13.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.156
_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
  Sc  Sc0  1  0.276  0.718  0.630  1.0
  Sc  Sc1  1  0.776  0.782  0.370  1.0
  Sc  Sc2  1  0.724  0.218  0.870  1.0
  Sc  Sc3  1  0.224  0.282  0.130  1.0
  Ag  Ag4  1  0.515  0.713  0.881  1.0
  Ag  Ag5  1  0.015  0.787  0.119  1.0
  Ag  Ag6  1  0.485  0.213  0.619  1.0
  Ag  Ag7  1  0.985  0.287  0.381  1.0
  Se  Se8  1  0.777  0.922  0.726  1.0
  Se  Se9  1  0.277  0.578  0.274  1.0
  Se  Se10  1  0.223  0.422  0.774  1.0
  Se  Se11  1  0.723  0.078  0.226  1.0
  Se  Se12  1  0.771  0.529  0.530  1.0
  Se  Se13  1  0.271  0.971  0.470  1.0
  Se  Se14  1  0.229  0.029  0.970  1.0
  Se  Se15  1  0.729  0.471  0.030  1.0
[/CIF]
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