The compound described by Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(5), and two equivalent Se(3) atoms to form AgSe4 tetrahedra that share corners with two equivalent Ge(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. In the third Ag site, Ag(3) is bonded in a distorted trigonal planar geometry to one Se(2), one Se(3), and one Se(5) atom. In the fourth Ag site, Ag(4) is bonded in a 3-coordinate geometry to one Se(2), one Se(4), and one Se(5) atom. Hg(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(5) atom. Ge(1) is bonded to one Se(2), one Se(4), and two equivalent Se(3) atoms to form GeSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(1), two equivalent Ag(2), and one Hg(1) atom. In the second Se site, Se(2) is bonded to one Ag(4), two equivalent Ag(3), and one Ge(1) atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se site, Se(3) is bonded to one Ag(1), one Ag(2), one Ag(3), and one Ge(1) atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se site, Se(4) is bonded to one Ag(4), two equivalent Ag(2), and one Ge(1) atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one Ag(1), one Ag(4), two equivalent Ag(2), two equivalent Ag(3), and one Hg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ag6HgGeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.793
_cell_length_b   8.248
_cell_length_c   11.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   714.276
_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
  Ag  Ag0  1  0.403  0.000  0.025  1.0
  Ag  Ag1  1  0.597  0.500  0.525  1.0
  Ag  Ag2  1  0.913  0.215  0.837  1.0
  Ag  Ag3  1  0.913  0.785  0.837  1.0
  Ag  Ag4  1  0.087  0.285  0.337  1.0
  Ag  Ag5  1  0.087  0.715  0.337  1.0
  Ag  Ag6  1  0.470  0.244  0.284  1.0
  Ag  Ag7  1  0.470  0.756  0.284  1.0
  Ag  Ag8  1  0.530  0.256  0.784  1.0
  Ag  Ag9  1  0.530  0.744  0.784  1.0
  Ag  Ag10  1  0.243  0.000  0.491  1.0
  Ag  Ag11  1  0.757  0.500  0.991  1.0
  Hg  Hg12  1  0.949  0.000  0.149  1.0
  Hg  Hg13  1  0.051  0.500  0.649  1.0
  Ge  Ge14  1  0.753  0.000  0.529  1.0
  Ge  Ge15  1  0.247  0.500  0.029  1.0
  Se  Se16  1  0.737  0.000  0.979  1.0
  Se  Se17  1  0.263  0.500  0.479  1.0
  Se  Se18  1  0.498  0.000  0.646  1.0
  Se  Se19  1  0.502  0.500  0.146  1.0
  Se  Se20  1  0.244  0.259  0.908  1.0
  Se  Se21  1  0.244  0.741  0.908  1.0
  Se  Se22  1  0.756  0.241  0.408  1.0
  Se  Se23  1  0.756  0.759  0.408  1.0
  Se  Se24  1  0.996  0.000  0.656  1.0
  Se  Se25  1  0.004  0.500  0.156  1.0
  Se  Se26  1  0.249  0.000  0.254  1.0
  Se  Se27  1  0.751  0.500  0.754  1.0
[/CIF]
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The compound described by Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(5), and two equivalent Se(3) atoms to form AgSe4 tetrahedra that share corners with two equivalent Ge(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. In the third Ag site, Ag(3) is bonded in a distorted trigonal planar geometry to one Se(2), one Se(3), and one Se(5) atom. In the fourth Ag site, Ag(4) is bonded in a 3-coordinate geometry to one Se(2), one Se(4), and one Se(5) atom. Hg(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(5) atom. Ge(1) is bonded to one Se(2), one Se(4), and two equivalent Se(3) atoms to form GeSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(1), two equivalent Ag(2), and one Hg(1) atom. In the second Se site, Se(2) is bonded to one Ag(4), two equivalent Ag(3), and one Ge(1) atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se site, Se(3) is bonded to one Ag(1), one Ag(2), one Ag(3), and one Ge(1) atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se site, Se(4) is bonded to one Ag(4), two equivalent Ag(2), and one Ge(1) atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one Ag(1), one Ag(4), two equivalent Ag(2), two equivalent Ag(3), and one Hg(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ag6HgGeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.793
_cell_length_b   8.248
_cell_length_c   11.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   714.276
_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
  Ag  Ag0  1  0.403  0.000  0.025  1.0
  Ag  Ag1  1  0.597  0.500  0.525  1.0
  Ag  Ag2  1  0.913  0.215  0.837  1.0
  Ag  Ag3  1  0.913  0.785  0.837  1.0
  Ag  Ag4  1  0.087  0.285  0.337  1.0
  Ag  Ag5  1  0.087  0.715  0.337  1.0
  Ag  Ag6  1  0.470  0.244  0.284  1.0
  Ag  Ag7  1  0.470  0.756  0.284  1.0
  Ag  Ag8  1  0.530  0.256  0.784  1.0
  Ag  Ag9  1  0.530  0.744  0.784  1.0
  Ag  Ag10  1  0.243  0.000  0.491  1.0
  Ag  Ag11  1  0.757  0.500  0.991  1.0
  Hg  Hg12  1  0.949  0.000  0.149  1.0
  Hg  Hg13  1  0.051  0.500  0.649  1.0
  Ge  Ge14  1  0.753  0.000  0.529  1.0
  Ge  Ge15  1  0.247  0.500  0.029  1.0
  Se  Se16  1  0.737  0.000  0.979  1.0
  Se  Se17  1  0.263  0.500  0.479  1.0
  Se  Se18  1  0.498  0.000  0.646  1.0
  Se  Se19  1  0.502  0.500  0.146  1.0
  Se  Se20  1  0.244  0.259  0.908  1.0
  Se  Se21  1  0.244  0.741  0.908  1.0
  Se  Se22  1  0.756  0.241  0.408  1.0
  Se  Se23  1  0.756  0.759  0.408  1.0
  Se  Se24  1  0.996  0.000  0.656  1.0
  Se  Se25  1  0.004  0.500  0.156  1.0
  Se  Se26  1  0.249  0.000  0.254  1.0
  Se  Se27  1  0.751  0.500  0.754  1.0
[/CIF]
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