The crystal structure described by V4GeSe8 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(4) and three equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. In the third Se site, Se(3) is bonded to one V(2), two equivalent V(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeV3Ge tetrahedra. In the fourth Se site, Se(4) is bonded to three equivalent V(1) and one Ge(1) atom to form a mixture of corner and edge-sharing SeV3Ge tetrahedra. is represented by the CIF card [CIF]
data_V4GeSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.276
_cell_length_c   7.277
_cell_angle_alpha   59.998
_cell_angle_beta   59.572
_cell_angle_gamma   59.569
_symmetry_Int_Tables_number   1
_cell_volume   267.174
_cell_formula_units_Z   1
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
  V  V0  1  0.594  0.606  0.193  1.0
  V  V1  1  0.594  0.606  0.606  1.0
  V  V2  1  0.217  0.594  0.594  1.0
  V  V3  1  0.594  0.193  0.606  1.0
  Ge  Ge4  1  0.988  0.004  0.004  1.0
  Se  Se5  1  0.374  0.364  0.364  1.0
  Se  Se6  1  0.886  0.371  0.371  1.0
  Se  Se7  1  0.374  0.897  0.364  1.0
  Se  Se8  1  0.374  0.364  0.897  1.0
  Se  Se9  1  0.864  0.859  0.859  1.0
  Se  Se10  1  0.410  0.863  0.863  1.0
  Se  Se11  1  0.864  0.418  0.859  1.0
  Se  Se12  1  0.864  0.859  0.418  1.0
[/CIF]
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The crystal structure described by V4GeSe8 crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(4) and three equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. In the third Se site, Se(3) is bonded to one V(2), two equivalent V(1), and one Ge(1) atom to form a mixture of corner and edge-sharing SeV3Ge tetrahedra. In the fourth Se site, Se(4) is bonded to three equivalent V(1) and one Ge(1) atom to form a mixture of corner and edge-sharing SeV3Ge tetrahedra. is represented by the CIF card [CIF]
data_V4GeSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.184
_cell_length_b   7.276
_cell_length_c   7.277
_cell_angle_alpha   59.998
_cell_angle_beta   59.572
_cell_angle_gamma   59.569
_symmetry_Int_Tables_number   1
_cell_volume   267.174
_cell_formula_units_Z   1
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
  V  V0  1  0.594  0.606  0.193  1.0
  V  V1  1  0.594  0.606  0.606  1.0
  V  V2  1  0.217  0.594  0.594  1.0
  V  V3  1  0.594  0.193  0.606  1.0
  Ge  Ge4  1  0.988  0.004  0.004  1.0
  Se  Se5  1  0.374  0.364  0.364  1.0
  Se  Se6  1  0.886  0.371  0.371  1.0
  Se  Se7  1  0.374  0.897  0.364  1.0
  Se  Se8  1  0.374  0.364  0.897  1.0
  Se  Se9  1  0.864  0.859  0.859  1.0
  Se  Se10  1  0.410  0.863  0.863  1.0
  Se  Se11  1  0.864  0.418  0.859  1.0
  Se  Se12  1  0.864  0.859  0.418  1.0
[/CIF]
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