The material described by Ba2GaBiSe5 crystallizes in the orthorhombic Pnma space group. Ba(1) 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. Ga(1) is bonded in a tetrahedral geometry to one Se(3), one Se(4), and two equivalent Se(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), and four equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded to four equivalent Ba(1) and one Ga(1) atom to form distorted SeBa4Ga square pyramids that share corners with four equivalent Se(2)Ba4Bi square pyramids, corners with six equivalent Se(1)Ba2GaBi2 trigonal bipyramids, edges with two equivalent Se(2)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with two equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the second Se site, Se(1) is bonded to two equivalent Ba(1), one Ga(1), and two equivalent Bi(1) atoms to form distorted SeBa2GaBi2 trigonal bipyramids that share corners with two equivalent Se(2)Ba4Bi square pyramids, corners with three equivalent Se(4)Ba4Ga square pyramids, corners with five equivalent Se(1)Ba2GaBi2 trigonal bipyramids,  an edgeedge with one Se(4)Ba4Ga square pyramid, edges with two equivalent Se(2)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the third Se site, Se(2) is bonded to four equivalent Ba(1) and one Bi(1) atom to form SeBa4Bi square pyramids that share corners with four equivalent Se(2)Ba4Bi square pyramids, corners with four equivalent Se(4)Ba4Ga square pyramids, corners with four equivalent Se(1)Ba2GaBi2 trigonal bipyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with four equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the fourth Se site, Se(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ga(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2GaBiSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.290
_cell_length_b   9.451
_cell_length_c   12.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.507
_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
  Ba  Ba0  1  0.008  0.119  0.825  1.0
  Ba  Ba1  1  0.492  0.381  0.325  1.0
  Ba  Ba2  1  0.508  0.881  0.175  1.0
  Ba  Ba3  1  0.992  0.619  0.675  1.0
  Ba  Ba4  1  0.992  0.881  0.175  1.0
  Ba  Ba5  1  0.508  0.619  0.675  1.0
  Ba  Ba6  1  0.492  0.119  0.825  1.0
  Ba  Ba7  1  0.008  0.381  0.325  1.0
  Ga  Ga8  1  0.250  0.332  0.597  1.0
  Ga  Ga9  1  0.250  0.168  0.097  1.0
  Ga  Ga10  1  0.750  0.668  0.403  1.0
  Ga  Ga11  1  0.750  0.832  0.903  1.0
  Bi  Bi12  1  0.250  0.971  0.522  1.0
  Bi  Bi13  1  0.250  0.529  0.022  1.0
  Bi  Bi14  1  0.750  0.029  0.478  1.0
  Bi  Bi15  1  0.750  0.471  0.978  1.0
  Se  Se16  1  0.042  0.178  0.559  1.0
  Se  Se17  1  0.458  0.322  0.059  1.0
  Se  Se18  1  0.542  0.822  0.441  1.0
  Se  Se19  1  0.958  0.678  0.941  1.0
  Se  Se20  1  0.958  0.822  0.441  1.0
  Se  Se21  1  0.542  0.678  0.941  1.0
  Se  Se22  1  0.458  0.178  0.559  1.0
  Se  Se23  1  0.042  0.322  0.059  1.0
  Se  Se24  1  0.250  0.876  0.722  1.0
  Se  Se25  1  0.250  0.624  0.222  1.0
  Se  Se26  1  0.750  0.124  0.278  1.0
  Se  Se27  1  0.750  0.376  0.778  1.0
  Se  Se28  1  0.250  0.390  0.781  1.0
  Se  Se29  1  0.250  0.110  0.281  1.0
  Se  Se30  1  0.750  0.610  0.219  1.0
  Se  Se31  1  0.750  0.890  0.719  1.0
  Se  Se32  1  0.250  0.962  0.991  1.0
  Se  Se33  1  0.250  0.538  0.491  1.0
  Se  Se34  1  0.750  0.038  0.009  1.0
  Se  Se35  1  0.750  0.462  0.509  1.0
[/CIF]
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The material described by Ba2GaBiSe5 crystallizes in the orthorhombic Pnma space group. Ba(1) 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. Ga(1) is bonded in a tetrahedral geometry to one Se(3), one Se(4), and two equivalent Se(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), and four equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded to four equivalent Ba(1) and one Ga(1) atom to form distorted SeBa4Ga square pyramids that share corners with four equivalent Se(2)Ba4Bi square pyramids, corners with six equivalent Se(1)Ba2GaBi2 trigonal bipyramids, edges with two equivalent Se(2)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with two equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the second Se site, Se(1) is bonded to two equivalent Ba(1), one Ga(1), and two equivalent Bi(1) atoms to form distorted SeBa2GaBi2 trigonal bipyramids that share corners with two equivalent Se(2)Ba4Bi square pyramids, corners with three equivalent Se(4)Ba4Ga square pyramids, corners with five equivalent Se(1)Ba2GaBi2 trigonal bipyramids,  an edgeedge with one Se(4)Ba4Ga square pyramid, edges with two equivalent Se(2)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the third Se site, Se(2) is bonded to four equivalent Ba(1) and one Bi(1) atom to form SeBa4Bi square pyramids that share corners with four equivalent Se(2)Ba4Bi square pyramids, corners with four equivalent Se(4)Ba4Ga square pyramids, corners with four equivalent Se(1)Ba2GaBi2 trigonal bipyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with four equivalent Se(1)Ba2GaBi2 trigonal bipyramids. In the fourth Se site, Se(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ga(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2GaBiSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.290
_cell_length_b   9.451
_cell_length_c   12.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.507
_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
  Ba  Ba0  1  0.008  0.119  0.825  1.0
  Ba  Ba1  1  0.492  0.381  0.325  1.0
  Ba  Ba2  1  0.508  0.881  0.175  1.0
  Ba  Ba3  1  0.992  0.619  0.675  1.0
  Ba  Ba4  1  0.992  0.881  0.175  1.0
  Ba  Ba5  1  0.508  0.619  0.675  1.0
  Ba  Ba6  1  0.492  0.119  0.825  1.0
  Ba  Ba7  1  0.008  0.381  0.325  1.0
  Ga  Ga8  1  0.250  0.332  0.597  1.0
  Ga  Ga9  1  0.250  0.168  0.097  1.0
  Ga  Ga10  1  0.750  0.668  0.403  1.0
  Ga  Ga11  1  0.750  0.832  0.903  1.0
  Bi  Bi12  1  0.250  0.971  0.522  1.0
  Bi  Bi13  1  0.250  0.529  0.022  1.0
  Bi  Bi14  1  0.750  0.029  0.478  1.0
  Bi  Bi15  1  0.750  0.471  0.978  1.0
  Se  Se16  1  0.042  0.178  0.559  1.0
  Se  Se17  1  0.458  0.322  0.059  1.0
  Se  Se18  1  0.542  0.822  0.441  1.0
  Se  Se19  1  0.958  0.678  0.941  1.0
  Se  Se20  1  0.958  0.822  0.441  1.0
  Se  Se21  1  0.542  0.678  0.941  1.0
  Se  Se22  1  0.458  0.178  0.559  1.0
  Se  Se23  1  0.042  0.322  0.059  1.0
  Se  Se24  1  0.250  0.876  0.722  1.0
  Se  Se25  1  0.250  0.624  0.222  1.0
  Se  Se26  1  0.750  0.124  0.278  1.0
  Se  Se27  1  0.750  0.376  0.778  1.0
  Se  Se28  1  0.250  0.390  0.781  1.0
  Se  Se29  1  0.250  0.110  0.281  1.0
  Se  Se30  1  0.750  0.610  0.219  1.0
  Se  Se31  1  0.750  0.890  0.719  1.0
  Se  Se32  1  0.250  0.962  0.991  1.0
  Se  Se33  1  0.250  0.538  0.491  1.0
  Se  Se34  1  0.750  0.038  0.009  1.0
  Se  Se35  1  0.750  0.462  0.509  1.0
[/CIF]
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