The material described by Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent Ge(1) and three equivalent Sb(1) atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent Y(2)Ge4Sb2 octahedra, corners with ten equivalent Y(1)Ge3Sb3 pentagonal pyramids, edges with seven equivalent Y(1)Ge3Sb3 pentagonal pyramids, faces with two equivalent Y(2)Ge4Sb2 octahedra, and faces with two equivalent Y(1)Ge3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 35-42°. In the second Y site, Y(2) is bonded to four equivalent Ge(1) and two equivalent Sb(1) atoms to form YGe4Sb2 octahedra that share corners with four equivalent Y(2)Ge4Sb2 octahedra, corners with twelve equivalent Y(1)Ge3Sb3 pentagonal pyramids, and faces with eight equivalent Y(1)Ge3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Ge(1) is bonded in a 8-coordinate geometry to two equivalent Y(2) and six equivalent Y(1) atoms. Sb(1) is bonded to one Y(2) and six equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Y5(GeSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.541
_cell_length_b   8.541
_cell_length_c   7.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.538
_symmetry_Int_Tables_number   1
_cell_volume   478.726
_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
  Y  Y0  1  0.035  0.288  0.339  1.0
  Y  Y1  1  0.965  0.712  0.661  1.0
  Y  Y2  1  0.465  0.212  0.839  1.0
  Y  Y3  1  0.788  0.535  0.161  1.0
  Y  Y4  1  0.535  0.788  0.161  1.0
  Y  Y5  1  0.212  0.465  0.839  1.0
  Y  Y6  1  0.712  0.965  0.661  1.0
  Y  Y7  1  0.288  0.035  0.339  1.0
  Y  Y8  1  0.000  0.000  0.000  1.0
  Y  Y9  1  0.500  0.500  0.500  1.0
  Ge  Ge10  1  0.357  0.357  0.142  1.0
  Ge  Ge11  1  0.643  0.643  0.858  1.0
  Ge  Ge12  1  0.143  0.143  0.642  1.0
  Ge  Ge13  1  0.857  0.857  0.358  1.0
  Sb  Sb14  1  0.796  0.204  0.000  1.0
  Sb  Sb15  1  0.204  0.796  0.000  1.0
  Sb  Sb16  1  0.704  0.296  0.500  1.0
  Sb  Sb17  1  0.296  0.704  0.500  1.0
[/CIF]
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The material described by Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent Ge(1) and three equivalent Sb(1) atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent Y(2)Ge4Sb2 octahedra, corners with ten equivalent Y(1)Ge3Sb3 pentagonal pyramids, edges with seven equivalent Y(1)Ge3Sb3 pentagonal pyramids, faces with two equivalent Y(2)Ge4Sb2 octahedra, and faces with two equivalent Y(1)Ge3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 35-42°. In the second Y site, Y(2) is bonded to four equivalent Ge(1) and two equivalent Sb(1) atoms to form YGe4Sb2 octahedra that share corners with four equivalent Y(2)Ge4Sb2 octahedra, corners with twelve equivalent Y(1)Ge3Sb3 pentagonal pyramids, and faces with eight equivalent Y(1)Ge3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Ge(1) is bonded in a 8-coordinate geometry to two equivalent Y(2) and six equivalent Y(1) atoms. Sb(1) is bonded to one Y(2) and six equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Y5(GeSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.541
_cell_length_b   8.541
_cell_length_c   7.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.538
_symmetry_Int_Tables_number   1
_cell_volume   478.726
_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
  Y  Y0  1  0.035  0.288  0.339  1.0
  Y  Y1  1  0.965  0.712  0.661  1.0
  Y  Y2  1  0.465  0.212  0.839  1.0
  Y  Y3  1  0.788  0.535  0.161  1.0
  Y  Y4  1  0.535  0.788  0.161  1.0
  Y  Y5  1  0.212  0.465  0.839  1.0
  Y  Y6  1  0.712  0.965  0.661  1.0
  Y  Y7  1  0.288  0.035  0.339  1.0
  Y  Y8  1  0.000  0.000  0.000  1.0
  Y  Y9  1  0.500  0.500  0.500  1.0
  Ge  Ge10  1  0.357  0.357  0.142  1.0
  Ge  Ge11  1  0.643  0.643  0.858  1.0
  Ge  Ge12  1  0.143  0.143  0.642  1.0
  Ge  Ge13  1  0.857  0.857  0.358  1.0
  Sb  Sb14  1  0.796  0.204  0.000  1.0
  Sb  Sb15  1  0.204  0.796  0.000  1.0
  Sb  Sb16  1  0.704  0.296  0.500  1.0
  Sb  Sb17  1  0.296  0.704  0.500  1.0
[/CIF]
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