The compound described by Ba2GeSe4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted corner, edge, and face-sharing SeBa4Ge square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ge(1) atom. In the third Se site, Se(3) is bonded to one Ba(2), three equivalent Ba(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeBa4Ge trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.148
_cell_length_c   9.281
_cell_angle_alpha   90.000
_cell_angle_beta   109.034
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.116
_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
  Ba  Ba0  1  0.716  0.750  0.924  1.0
  Ba  Ba1  1  0.284  0.250  0.076  1.0
  Ba  Ba2  1  0.786  0.750  0.454  1.0
  Ba  Ba3  1  0.214  0.250  0.546  1.0
  Ge  Ge4  1  0.793  0.250  0.711  1.0
  Ge  Ge5  1  0.207  0.750  0.289  1.0
  Se  Se6  1  0.008  0.992  0.773  1.0
  Se  Se7  1  0.992  0.492  0.227  1.0
  Se  Se8  1  0.992  0.008  0.227  1.0
  Se  Se9  1  0.008  0.508  0.773  1.0
  Se  Se10  1  0.633  0.250  0.444  1.0
  Se  Se11  1  0.367  0.750  0.556  1.0
  Se  Se12  1  0.585  0.250  0.865  1.0
  Se  Se13  1  0.415  0.750  0.135  1.0
[/CIF]
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The compound described by Ba2GeSe4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted corner, edge, and face-sharing SeBa4Ge square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Ge(1) atom. In the third Se site, Se(3) is bonded to one Ba(2), three equivalent Ba(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SeBa4Ge trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.148
_cell_length_c   9.281
_cell_angle_alpha   90.000
_cell_angle_beta   109.034
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.116
_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
  Ba  Ba0  1  0.716  0.750  0.924  1.0
  Ba  Ba1  1  0.284  0.250  0.076  1.0
  Ba  Ba2  1  0.786  0.750  0.454  1.0
  Ba  Ba3  1  0.214  0.250  0.546  1.0
  Ge  Ge4  1  0.793  0.250  0.711  1.0
  Ge  Ge5  1  0.207  0.750  0.289  1.0
  Se  Se6  1  0.008  0.992  0.773  1.0
  Se  Se7  1  0.992  0.492  0.227  1.0
  Se  Se8  1  0.992  0.008  0.227  1.0
  Se  Se9  1  0.008  0.508  0.773  1.0
  Se  Se10  1  0.633  0.250  0.444  1.0
  Se  Se11  1  0.367  0.750  0.556  1.0
  Se  Se12  1  0.585  0.250  0.865  1.0
  Se  Se13  1  0.415  0.750  0.135  1.0
[/CIF]
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