The material structure described by Cs3GeSe3 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(3) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), two equivalent Cs(2), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Ge(1) atom. In the third Se site, Se(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(4), and one Ge(1) atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Ge pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.688
_cell_length_b   10.688
_cell_length_c   9.735
_cell_angle_alpha   84.837
_cell_angle_beta   84.837
_cell_angle_gamma   79.764
_symmetry_Int_Tables_number   1
_cell_volume   1086.893
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.201  0.246  0.304  1.0
  Cs  Cs1  1  0.754  0.799  0.196  1.0
  Cs  Cs2  1  0.799  0.754  0.696  1.0
  Cs  Cs3  1  0.246  0.201  0.804  1.0
  Cs  Cs4  1  0.201  0.610  0.624  1.0
  Cs  Cs5  1  0.390  0.799  0.876  1.0
  Cs  Cs6  1  0.799  0.390  0.376  1.0
  Cs  Cs7  1  0.610  0.201  0.124  1.0
  Cs  Cs8  1  0.592  0.408  0.750  1.0
  Cs  Cs9  1  0.408  0.592  0.250  1.0
  Cs  Cs10  1  0.079  0.921  0.250  1.0
  Cs  Cs11  1  0.921  0.079  0.750  1.0
  Ge  Ge12  1  0.566  0.078  0.539  1.0
  Ge  Ge13  1  0.922  0.434  0.961  1.0
  Ge  Ge14  1  0.434  0.922  0.461  1.0
  Ge  Ge15  1  0.078  0.566  0.039  1.0
  Se  Se16  1  0.579  0.054  0.784  1.0
  Se  Se17  1  0.946  0.421  0.716  1.0
  Se  Se18  1  0.421  0.946  0.216  1.0
  Se  Se19  1  0.054  0.579  0.284  1.0
  Se  Se20  1  0.468  0.291  0.472  1.0
  Se  Se21  1  0.709  0.532  0.028  1.0
  Se  Se22  1  0.532  0.709  0.528  1.0
  Se  Se23  1  0.291  0.468  0.972  1.0
  Se  Se24  1  0.775  0.042  0.430  1.0
  Se  Se25  1  0.958  0.225  0.070  1.0
  Se  Se26  1  0.225  0.958  0.570  1.0
  Se  Se27  1  0.042  0.775  0.930  1.0
[/CIF]
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The material structure described by Cs3GeSe3 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(3) atoms. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), two equivalent Cs(2), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Ge(1) atom. In the third Se site, Se(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(4), and one Ge(1) atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Ge pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.688
_cell_length_b   10.688
_cell_length_c   9.735
_cell_angle_alpha   84.837
_cell_angle_beta   84.837
_cell_angle_gamma   79.764
_symmetry_Int_Tables_number   1
_cell_volume   1086.893
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.201  0.246  0.304  1.0
  Cs  Cs1  1  0.754  0.799  0.196  1.0
  Cs  Cs2  1  0.799  0.754  0.696  1.0
  Cs  Cs3  1  0.246  0.201  0.804  1.0
  Cs  Cs4  1  0.201  0.610  0.624  1.0
  Cs  Cs5  1  0.390  0.799  0.876  1.0
  Cs  Cs6  1  0.799  0.390  0.376  1.0
  Cs  Cs7  1  0.610  0.201  0.124  1.0
  Cs  Cs8  1  0.592  0.408  0.750  1.0
  Cs  Cs9  1  0.408  0.592  0.250  1.0
  Cs  Cs10  1  0.079  0.921  0.250  1.0
  Cs  Cs11  1  0.921  0.079  0.750  1.0
  Ge  Ge12  1  0.566  0.078  0.539  1.0
  Ge  Ge13  1  0.922  0.434  0.961  1.0
  Ge  Ge14  1  0.434  0.922  0.461  1.0
  Ge  Ge15  1  0.078  0.566  0.039  1.0
  Se  Se16  1  0.579  0.054  0.784  1.0
  Se  Se17  1  0.946  0.421  0.716  1.0
  Se  Se18  1  0.421  0.946  0.216  1.0
  Se  Se19  1  0.054  0.579  0.284  1.0
  Se  Se20  1  0.468  0.291  0.472  1.0
  Se  Se21  1  0.709  0.532  0.028  1.0
  Se  Se22  1  0.532  0.709  0.528  1.0
  Se  Se23  1  0.291  0.468  0.972  1.0
  Se  Se24  1  0.775  0.042  0.430  1.0
  Se  Se25  1  0.958  0.225  0.070  1.0
  Se  Se26  1  0.225  0.958  0.570  1.0
  Se  Se27  1  0.042  0.775  0.930  1.0
[/CIF]
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