The material structure described by Ba(YbSe2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms. In the second Yb site, Yb(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form edge-sharing YbSe6 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Yb(2), two equivalent Yb(1), and one Se(4) atom. In the second Se site, Se(2) is bonded to two equivalent Ba(1), one Yb(1), and three equivalent Yb(2) atoms to form distorted SeBa2Yb4 octahedra that share corners with four equivalent Se(3)Ba2Yb2 tetrahedra, edges with four equivalent Se(2)Ba2Yb4 octahedra, and edges with three equivalent Se(3)Ba2Yb2 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Ba(1) and two equivalent Yb(2) atoms to form distorted SeBa2Yb2 tetrahedra that share corners with four equivalent Se(2)Ba2Yb4 octahedra, corners with four equivalent Se(3)Ba2Yb2 tetrahedra, and edges with three equivalent Se(2)Ba2Yb4 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Yb(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_Ba(YbSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.616
_cell_length_b   10.713
_cell_length_c   16.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   834.870
_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
  Ba  Ba0  1  0.750  0.728  0.180  1.0
  Ba  Ba1  1  0.750  0.228  0.320  1.0
  Ba  Ba2  1  0.250  0.272  0.820  1.0
  Ba  Ba3  1  0.250  0.772  0.680  1.0
  Yb  Yb4  1  0.750  0.117  0.070  1.0
  Yb  Yb5  1  0.750  0.617  0.430  1.0
  Yb  Yb6  1  0.250  0.883  0.930  1.0
  Yb  Yb7  1  0.250  0.383  0.570  1.0
  Yb  Yb8  1  0.750  0.090  0.582  1.0
  Yb  Yb9  1  0.750  0.590  0.918  1.0
  Yb  Yb10  1  0.250  0.910  0.418  1.0
  Yb  Yb11  1  0.250  0.410  0.082  1.0
  Se  Se12  1  0.750  0.342  0.664  1.0
  Se  Se13  1  0.750  0.842  0.836  1.0
  Se  Se14  1  0.250  0.658  0.336  1.0
  Se  Se15  1  0.250  0.158  0.164  1.0
  Se  Se16  1  0.750  0.327  0.963  1.0
  Se  Se17  1  0.750  0.827  0.537  1.0
  Se  Se18  1  0.250  0.673  0.037  1.0
  Se  Se19  1  0.250  0.173  0.463  1.0
  Se  Se20  1  0.750  0.431  0.180  1.0
  Se  Se21  1  0.750  0.931  0.320  1.0
  Se  Se22  1  0.250  0.569  0.820  1.0
  Se  Se23  1  0.250  0.069  0.680  1.0
  Se  Se24  1  0.750  0.062  0.896  1.0
  Se  Se25  1  0.750  0.562  0.604  1.0
  Se  Se26  1  0.250  0.938  0.104  1.0
  Se  Se27  1  0.250  0.438  0.396  1.0
[/CIF]
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The material structure described by Ba(YbSe2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms. In the second Yb site, Yb(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form edge-sharing YbSe6 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Yb(2), two equivalent Yb(1), and one Se(4) atom. In the second Se site, Se(2) is bonded to two equivalent Ba(1), one Yb(1), and three equivalent Yb(2) atoms to form distorted SeBa2Yb4 octahedra that share corners with four equivalent Se(3)Ba2Yb2 tetrahedra, edges with four equivalent Se(2)Ba2Yb4 octahedra, and edges with three equivalent Se(3)Ba2Yb2 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Ba(1) and two equivalent Yb(2) atoms to form distorted SeBa2Yb2 tetrahedra that share corners with four equivalent Se(2)Ba2Yb4 octahedra, corners with four equivalent Se(3)Ba2Yb2 tetrahedra, and edges with three equivalent Se(2)Ba2Yb4 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Yb(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_Ba(YbSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.616
_cell_length_b   10.713
_cell_length_c   16.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   834.870
_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
  Ba  Ba0  1  0.750  0.728  0.180  1.0
  Ba  Ba1  1  0.750  0.228  0.320  1.0
  Ba  Ba2  1  0.250  0.272  0.820  1.0
  Ba  Ba3  1  0.250  0.772  0.680  1.0
  Yb  Yb4  1  0.750  0.117  0.070  1.0
  Yb  Yb5  1  0.750  0.617  0.430  1.0
  Yb  Yb6  1  0.250  0.883  0.930  1.0
  Yb  Yb7  1  0.250  0.383  0.570  1.0
  Yb  Yb8  1  0.750  0.090  0.582  1.0
  Yb  Yb9  1  0.750  0.590  0.918  1.0
  Yb  Yb10  1  0.250  0.910  0.418  1.0
  Yb  Yb11  1  0.250  0.410  0.082  1.0
  Se  Se12  1  0.750  0.342  0.664  1.0
  Se  Se13  1  0.750  0.842  0.836  1.0
  Se  Se14  1  0.250  0.658  0.336  1.0
  Se  Se15  1  0.250  0.158  0.164  1.0
  Se  Se16  1  0.750  0.327  0.963  1.0
  Se  Se17  1  0.750  0.827  0.537  1.0
  Se  Se18  1  0.250  0.673  0.037  1.0
  Se  Se19  1  0.250  0.173  0.463  1.0
  Se  Se20  1  0.750  0.431  0.180  1.0
  Se  Se21  1  0.750  0.931  0.320  1.0
  Se  Se22  1  0.250  0.569  0.820  1.0
  Se  Se23  1  0.250  0.069  0.680  1.0
  Se  Se24  1  0.750  0.062  0.896  1.0
  Se  Se25  1  0.750  0.562  0.604  1.0
  Se  Se26  1  0.250  0.938  0.104  1.0
  Se  Se27  1  0.250  0.438  0.396  1.0
[/CIF]
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