The crystal structure described by K3GeSe3 crystallizes in the monoclinic C2/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing SeK6Ge pentagonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing SeK6Ge pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.890
_cell_length_b   7.890
_cell_length_c   8.467
_cell_angle_alpha   104.922
_cell_angle_beta   104.922
_cell_angle_gamma   109.764
_symmetry_Int_Tables_number   1
_cell_volume   443.559
_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
  K  K0  1  0.500  0.000  0.000  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.211  0.211  0.682  1.0
  K  K3  1  0.789  0.789  0.318  1.0
  K  K4  1  0.663  0.337  0.500  1.0
  K  K5  1  0.337  0.663  0.500  1.0
  Ge  Ge6  1  0.116  0.116  0.151  1.0
  Ge  Ge7  1  0.884  0.884  0.849  1.0
  Se  Se8  1  0.370  0.370  0.133  1.0
  Se  Se9  1  0.630  0.630  0.867  1.0
  Se  Se10  1  0.949  0.248  0.303  1.0
  Se  Se11  1  0.752  0.051  0.697  1.0
  Se  Se12  1  0.051  0.752  0.697  1.0
  Se  Se13  1  0.248  0.949  0.303  1.0
[/CIF]
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The crystal structure described by K3GeSe3 crystallizes in the monoclinic C2/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing SeK6Ge pentagonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing SeK6Ge pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.890
_cell_length_b   7.890
_cell_length_c   8.467
_cell_angle_alpha   104.922
_cell_angle_beta   104.922
_cell_angle_gamma   109.764
_symmetry_Int_Tables_number   1
_cell_volume   443.559
_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
  K  K0  1  0.500  0.000  0.000  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  K  K2  1  0.211  0.211  0.682  1.0
  K  K3  1  0.789  0.789  0.318  1.0
  K  K4  1  0.663  0.337  0.500  1.0
  K  K5  1  0.337  0.663  0.500  1.0
  Ge  Ge6  1  0.116  0.116  0.151  1.0
  Ge  Ge7  1  0.884  0.884  0.849  1.0
  Se  Se8  1  0.370  0.370  0.133  1.0
  Se  Se9  1  0.630  0.630  0.867  1.0
  Se  Se10  1  0.949  0.248  0.303  1.0
  Se  Se11  1  0.752  0.051  0.697  1.0
  Se  Se12  1  0.051  0.752  0.697  1.0
  Se  Se13  1  0.248  0.949  0.303  1.0
[/CIF]
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