The crystal structure described by BaGa2Se4 crystallizes in the orthorhombic Cccm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. Ga(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing GaSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Ba(1) and two equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeBa2Ga2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(GaSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.529
_cell_length_c   11.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.285
_symmetry_Int_Tables_number   1
_cell_volume   414.720
_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  0.500  0.500  0.250  1.0
  Ba  Ba1  1  0.500  0.500  0.750  1.0
  Ga  Ga2  1  0.243  0.759  0.500  1.0
  Ga  Ga3  1  0.757  0.241  0.500  1.0
  Ga  Ga4  1  0.241  0.757  0.000  1.0
  Ga  Ga5  1  0.759  0.243  0.000  1.0
  Se  Se6  1  0.500  0.000  0.339  1.0
  Se  Se7  1  0.000  0.500  0.161  1.0
  Se  Se8  1  0.649  0.828  0.000  1.0
  Se  Se9  1  0.351  0.172  0.000  1.0
  Se  Se10  1  0.828  0.649  0.500  1.0
  Se  Se11  1  0.172  0.351  0.500  1.0
  Se  Se12  1  0.500  0.000  0.661  1.0
  Se  Se13  1  0.000  0.500  0.839  1.0
[/CIF]
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The crystal structure described by BaGa2Se4 crystallizes in the orthorhombic Cccm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. Ga(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing GaSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Ba(1) and two equivalent Ga(1) atoms to form a mixture of edge and corner-sharing SeBa2Ga2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(GaSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.529
_cell_length_c   11.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.285
_symmetry_Int_Tables_number   1
_cell_volume   414.720
_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  0.500  0.500  0.250  1.0
  Ba  Ba1  1  0.500  0.500  0.750  1.0
  Ga  Ga2  1  0.243  0.759  0.500  1.0
  Ga  Ga3  1  0.757  0.241  0.500  1.0
  Ga  Ga4  1  0.241  0.757  0.000  1.0
  Ga  Ga5  1  0.759  0.243  0.000  1.0
  Se  Se6  1  0.500  0.000  0.339  1.0
  Se  Se7  1  0.000  0.500  0.161  1.0
  Se  Se8  1  0.649  0.828  0.000  1.0
  Se  Se9  1  0.351  0.172  0.000  1.0
  Se  Se10  1  0.828  0.649  0.500  1.0
  Se  Se11  1  0.172  0.351  0.500  1.0
  Se  Se12  1  0.500  0.000  0.661  1.0
  Se  Se13  1  0.000  0.500  0.839  1.0
[/CIF]
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