The crystal structure described by Ba5Ga4Se10 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and four equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and four equivalent Se(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom. In the fourth Se site, Se(4) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ga(2) atom to form distorted corner-sharing SeBa5Ga octahedra. The corner-sharing octahedral tilt angles range from 1-46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(Ga2Se5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   9.451
_cell_angle_alpha   62.525
_cell_angle_beta   62.525
_cell_angle_gamma   91.408
_symmetry_Int_Tables_number   1
_cell_volume   566.975
_cell_formula_units_Z   1
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  0.254  0.254  0.500  1.0
  Ba  Ba1  1  0.754  0.754  0.500  1.0
  Ba  Ba2  1  0.359  0.150  0.000  1.0
  Ba  Ba3  1  0.650  0.859  0.000  1.0
  Ba  Ba4  1  0.154  0.654  0.000  1.0
  Ga  Ga5  1  0.748  0.248  0.501  1.0
  Ga  Ga6  1  0.249  0.749  0.499  1.0
  Ga  Ga7  1  0.774  0.469  0.000  1.0
  Ga  Ga8  1  0.969  0.274  0.000  1.0
  Se  Se9  1  0.701  0.501  0.283  1.0
  Se  Se10  1  0.001  0.201  0.283  1.0
  Se  Se11  1  0.502  0.002  0.301  1.0
  Se  Se12  1  0.198  0.698  0.295  1.0
  Se  Se13  1  0.285  0.484  0.717  1.0
  Se  Se14  1  0.984  0.785  0.717  1.0
  Se  Se15  1  0.493  0.993  0.705  1.0
  Se  Se16  1  0.803  0.303  0.699  1.0
  Se  Se17  1  0.508  0.497  0.000  1.0
  Se  Se18  1  0.997  0.008  0.000  1.0
[/CIF]
.
The crystal structure described by Ba5Ga4Se10 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and four equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and four equivalent Se(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ga(1) atom. In the fourth Se site, Se(4) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ga(2) atom to form distorted corner-sharing SeBa5Ga octahedra. The corner-sharing octahedral tilt angles range from 1-46°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(Ga2Se5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   9.451
_cell_angle_alpha   62.525
_cell_angle_beta   62.525
_cell_angle_gamma   91.408
_symmetry_Int_Tables_number   1
_cell_volume   566.975
_cell_formula_units_Z   1
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  0.254  0.254  0.500  1.0
  Ba  Ba1  1  0.754  0.754  0.500  1.0
  Ba  Ba2  1  0.359  0.150  0.000  1.0
  Ba  Ba3  1  0.650  0.859  0.000  1.0
  Ba  Ba4  1  0.154  0.654  0.000  1.0
  Ga  Ga5  1  0.748  0.248  0.501  1.0
  Ga  Ga6  1  0.249  0.749  0.499  1.0
  Ga  Ga7  1  0.774  0.469  0.000  1.0
  Ga  Ga8  1  0.969  0.274  0.000  1.0
  Se  Se9  1  0.701  0.501  0.283  1.0
  Se  Se10  1  0.001  0.201  0.283  1.0
  Se  Se11  1  0.502  0.002  0.301  1.0
  Se  Se12  1  0.198  0.698  0.295  1.0
  Se  Se13  1  0.285  0.484  0.717  1.0
  Se  Se14  1  0.984  0.785  0.717  1.0
  Se  Se15  1  0.493  0.993  0.705  1.0
  Se  Se16  1  0.803  0.303  0.699  1.0
  Se  Se17  1  0.508  0.497  0.000  1.0
  Se  Se18  1  0.997  0.008  0.000  1.0
[/CIF]
.