The structure described by Ba2GaSbSe5 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. Sb(1) is bonded in a 3-coordinate geometry to one Se(2) 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)Ba4Sb square pyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with two equivalent Se(2)Ba4Sb square pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ga(1), and two equivalent Sb(1) atoms. In the third Se site, Se(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form SeBa4Sb square pyramids that share corners with four equivalent Se(4)Ba4Ga square pyramids, corners with four equivalent Se(2)Ba4Sb square pyramids, and edges with two equivalent Se(4)Ba4Ga square pyramids. In the fourth Se site, Se(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_Ba2GaSbSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.272
_cell_length_b   9.459
_cell_length_c   12.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1123.321
_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  0.007  0.123  0.825  1.0
  Ba  Ba1  1  0.493  0.377  0.325  1.0
  Ba  Ba2  1  0.507  0.877  0.175  1.0
  Ba  Ba3  1  0.993  0.623  0.675  1.0
  Ba  Ba4  1  0.993  0.877  0.175  1.0
  Ba  Ba5  1  0.507  0.623  0.675  1.0
  Ba  Ba6  1  0.493  0.123  0.825  1.0
  Ba  Ba7  1  0.007  0.377  0.325  1.0
  Ga  Ga8  1  0.250  0.333  0.597  1.0
  Ga  Ga9  1  0.250  0.167  0.097  1.0
  Ga  Ga10  1  0.750  0.667  0.403  1.0
  Ga  Ga11  1  0.750  0.833  0.903  1.0
  Sb  Sb12  1  0.250  0.981  0.527  1.0
  Sb  Sb13  1  0.250  0.519  0.027  1.0
  Sb  Sb14  1  0.750  0.019  0.473  1.0
  Sb  Sb15  1  0.750  0.481  0.973  1.0
  Se  Se16  1  0.043  0.176  0.559  1.0
  Se  Se17  1  0.457  0.324  0.059  1.0
  Se  Se18  1  0.543  0.824  0.441  1.0
  Se  Se19  1  0.957  0.676  0.941  1.0
  Se  Se20  1  0.957  0.824  0.441  1.0
  Se  Se21  1  0.543  0.676  0.941  1.0
  Se  Se22  1  0.457  0.176  0.559  1.0
  Se  Se23  1  0.043  0.324  0.059  1.0
  Se  Se24  1  0.250  0.884  0.718  1.0
  Se  Se25  1  0.250  0.616  0.218  1.0
  Se  Se26  1  0.750  0.116  0.282  1.0
  Se  Se27  1  0.750  0.384  0.782  1.0
  Se  Se28  1  0.250  0.393  0.780  1.0
  Se  Se29  1  0.250  0.107  0.280  1.0
  Se  Se30  1  0.750  0.607  0.220  1.0
  Se  Se31  1  0.750  0.893  0.720  1.0
  Se  Se32  1  0.250  0.962  0.990  1.0
  Se  Se33  1  0.250  0.538  0.490  1.0
  Se  Se34  1  0.750  0.038  0.010  1.0
  Se  Se35  1  0.750  0.462  0.510  1.0
[/CIF]
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The structure described by Ba2GaSbSe5 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. Sb(1) is bonded in a 3-coordinate geometry to one Se(2) 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)Ba4Sb square pyramids, edges with two equivalent Se(4)Ba4Ga square pyramids, and edges with two equivalent Se(2)Ba4Sb square pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ga(1), and two equivalent Sb(1) atoms. In the third Se site, Se(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form SeBa4Sb square pyramids that share corners with four equivalent Se(4)Ba4Ga square pyramids, corners with four equivalent Se(2)Ba4Sb square pyramids, and edges with two equivalent Se(4)Ba4Ga square pyramids. In the fourth Se site, Se(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_Ba2GaSbSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.272
_cell_length_b   9.459
_cell_length_c   12.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1123.321
_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  0.007  0.123  0.825  1.0
  Ba  Ba1  1  0.493  0.377  0.325  1.0
  Ba  Ba2  1  0.507  0.877  0.175  1.0
  Ba  Ba3  1  0.993  0.623  0.675  1.0
  Ba  Ba4  1  0.993  0.877  0.175  1.0
  Ba  Ba5  1  0.507  0.623  0.675  1.0
  Ba  Ba6  1  0.493  0.123  0.825  1.0
  Ba  Ba7  1  0.007  0.377  0.325  1.0
  Ga  Ga8  1  0.250  0.333  0.597  1.0
  Ga  Ga9  1  0.250  0.167  0.097  1.0
  Ga  Ga10  1  0.750  0.667  0.403  1.0
  Ga  Ga11  1  0.750  0.833  0.903  1.0
  Sb  Sb12  1  0.250  0.981  0.527  1.0
  Sb  Sb13  1  0.250  0.519  0.027  1.0
  Sb  Sb14  1  0.750  0.019  0.473  1.0
  Sb  Sb15  1  0.750  0.481  0.973  1.0
  Se  Se16  1  0.043  0.176  0.559  1.0
  Se  Se17  1  0.457  0.324  0.059  1.0
  Se  Se18  1  0.543  0.824  0.441  1.0
  Se  Se19  1  0.957  0.676  0.941  1.0
  Se  Se20  1  0.957  0.824  0.441  1.0
  Se  Se21  1  0.543  0.676  0.941  1.0
  Se  Se22  1  0.457  0.176  0.559  1.0
  Se  Se23  1  0.043  0.324  0.059  1.0
  Se  Se24  1  0.250  0.884  0.718  1.0
  Se  Se25  1  0.250  0.616  0.218  1.0
  Se  Se26  1  0.750  0.116  0.282  1.0
  Se  Se27  1  0.750  0.384  0.782  1.0
  Se  Se28  1  0.250  0.393  0.780  1.0
  Se  Se29  1  0.250  0.107  0.280  1.0
  Se  Se30  1  0.750  0.607  0.220  1.0
  Se  Se31  1  0.750  0.893  0.720  1.0
  Se  Se32  1  0.250  0.962  0.990  1.0
  Se  Se33  1  0.250  0.538  0.490  1.0
  Se  Se34  1  0.750  0.038  0.010  1.0
  Se  Se35  1  0.750  0.462  0.510  1.0
[/CIF]
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