The material structure described by Ag2In2GeSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form distorted AgSe4 tetrahedra that share corners with two equivalent Ag(2)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form AgSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(5), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent Ag(1)Se4 tetrahedra, and corners with three equivalent Ag(2)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent Ag(1)Se4 tetrahedra, and corners with three equivalent Ag(2)Se4 tetrahedra. Ge(1) is bonded to one Se(1), one Se(3), one Se(4), and one Se(6) atom to form GeSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ag(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, and corners with two equivalent In(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(1), and one Ge(1) atom. In the second Se site, Se(2) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(2), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one Ge(1) atom. In the fifth Se site, Se(5) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se site, Se(6) is bonded in a distorted trigonal non-coplanar geometry to one Ag(2), one In(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_In2Ag2GeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.554
_cell_length_b   7.554
_cell_length_c   12.947
_cell_angle_alpha   73.372
_cell_angle_beta   73.372
_cell_angle_gamma   61.145
_symmetry_Int_Tables_number   1
_cell_volume   610.315
_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
  In  In0  1  0.498  0.683  0.064  1.0
  In  In1  1  0.683  0.498  0.564  1.0
  In  In2  1  0.705  0.834  0.262  1.0
  In  In3  1  0.834  0.705  0.762  1.0
  Ag  Ag4  1  0.017  0.201  0.255  1.0
  Ag  Ag5  1  0.201  0.017  0.755  1.0
  Ag  Ag6  1  0.198  0.615  0.419  1.0
  Ag  Ag7  1  0.615  0.198  0.919  1.0
  Ge  Ge8  1  0.071  0.603  0.005  1.0
  Ge  Ge9  1  0.603  0.071  0.505  1.0
  Se  Se10  1  0.890  0.399  0.054  1.0
  Se  Se11  1  0.399  0.890  0.554  1.0
  Se  Se12  1  0.357  0.838  0.248  1.0
  Se  Se13  1  0.838  0.357  0.748  1.0
  Se  Se14  1  0.900  0.925  0.062  1.0
  Se  Se15  1  0.925  0.900  0.562  1.0
  Se  Se16  1  0.651  0.174  0.313  1.0
  Se  Se17  1  0.174  0.651  0.813  1.0
  Se  Se18  1  0.487  0.947  0.876  1.0
  Se  Se19  1  0.947  0.487  0.376  1.0
  Se  Se20  1  0.370  0.399  0.087  1.0
  Se  Se21  1  0.399  0.370  0.587  1.0
[/CIF]
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The material structure described by Ag2In2GeSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form distorted AgSe4 tetrahedra that share corners with two equivalent Ag(2)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form AgSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(5), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent Ag(1)Se4 tetrahedra, and corners with three equivalent Ag(2)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Ge(1)Se4 tetrahedra, corners with three equivalent Ag(1)Se4 tetrahedra, and corners with three equivalent Ag(2)Se4 tetrahedra. Ge(1) is bonded to one Se(1), one Se(3), one Se(4), and one Se(6) atom to form GeSe4 tetrahedra that share corners with two equivalent Ag(1)Se4 tetrahedra, corners with two equivalent Ag(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, and corners with two equivalent In(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(1), and one Ge(1) atom. In the second Se site, Se(2) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(2), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one Ge(1) atom. In the fifth Se site, Se(5) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se site, Se(6) is bonded in a distorted trigonal non-coplanar geometry to one Ag(2), one In(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_In2Ag2GeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.554
_cell_length_b   7.554
_cell_length_c   12.947
_cell_angle_alpha   73.372
_cell_angle_beta   73.372
_cell_angle_gamma   61.145
_symmetry_Int_Tables_number   1
_cell_volume   610.315
_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
  In  In0  1  0.498  0.683  0.064  1.0
  In  In1  1  0.683  0.498  0.564  1.0
  In  In2  1  0.705  0.834  0.262  1.0
  In  In3  1  0.834  0.705  0.762  1.0
  Ag  Ag4  1  0.017  0.201  0.255  1.0
  Ag  Ag5  1  0.201  0.017  0.755  1.0
  Ag  Ag6  1  0.198  0.615  0.419  1.0
  Ag  Ag7  1  0.615  0.198  0.919  1.0
  Ge  Ge8  1  0.071  0.603  0.005  1.0
  Ge  Ge9  1  0.603  0.071  0.505  1.0
  Se  Se10  1  0.890  0.399  0.054  1.0
  Se  Se11  1  0.399  0.890  0.554  1.0
  Se  Se12  1  0.357  0.838  0.248  1.0
  Se  Se13  1  0.838  0.357  0.748  1.0
  Se  Se14  1  0.900  0.925  0.062  1.0
  Se  Se15  1  0.925  0.900  0.562  1.0
  Se  Se16  1  0.651  0.174  0.313  1.0
  Se  Se17  1  0.174  0.651  0.813  1.0
  Se  Se18  1  0.487  0.947  0.876  1.0
  Se  Se19  1  0.947  0.487  0.376  1.0
  Se  Se20  1  0.370  0.399  0.087  1.0
  Se  Se21  1  0.399  0.370  0.587  1.0
[/CIF]
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