The compound described by Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 8-coordinate geometry to one Se(3), three equivalent Se(1), and four equivalent Se(2) atoms. Fe(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form distorted edge-sharing FeSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted SeBa3Fe trigonal pyramids that share corners with two equivalent Se(3)Ba3Fe3 pentagonal pyramids, corners with six equivalent Se(1)Ba3Fe trigonal pyramids, and  an edgeedge with one Se(3)Ba3Fe3 pentagonal pyramid. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded to three equivalent Ba(1) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SeBa3Fe3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ba3Fe3Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.020
_cell_length_b   11.020
_cell_length_c   7.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   773.371
_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  0.372  0.186  0.504  1.0
  Ba  Ba1  1  0.628  0.814  0.004  1.0
  Ba  Ba2  1  0.186  0.372  0.004  1.0
  Ba  Ba3  1  0.186  0.814  0.004  1.0
  Ba  Ba4  1  0.814  0.628  0.504  1.0
  Ba  Ba5  1  0.814  0.186  0.504  1.0
  Fe  Fe6  1  0.255  0.745  0.489  1.0
  Fe  Fe7  1  0.745  0.490  0.989  1.0
  Fe  Fe8  1  0.255  0.510  0.489  1.0
  Fe  Fe9  1  0.490  0.745  0.489  1.0
  Fe  Fe10  1  0.510  0.255  0.989  1.0
  Fe  Fe11  1  0.745  0.255  0.989  1.0
  Se  Se12  1  0.725  0.863  0.576  1.0
  Se  Se13  1  0.455  0.545  0.315  1.0
  Se  Se14  1  0.137  0.863  0.576  1.0
  Se  Se15  1  0.667  0.333  0.248  1.0
  Se  Se16  1  0.333  0.667  0.748  1.0
  Se  Se17  1  0.455  0.910  0.315  1.0
  Se  Se18  1  0.863  0.725  0.076  1.0
  Se  Se19  1  0.545  0.090  0.815  1.0
  Se  Se20  1  0.137  0.275  0.576  1.0
  Se  Se21  1  0.275  0.137  0.076  1.0
  Se  Se22  1  0.910  0.455  0.815  1.0
  Se  Se23  1  0.545  0.455  0.815  1.0
  Se  Se24  1  0.090  0.545  0.315  1.0
  Se  Se25  1  0.863  0.137  0.076  1.0
[/CIF]
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The compound described by Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 8-coordinate geometry to one Se(3), three equivalent Se(1), and four equivalent Se(2) atoms. Fe(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form distorted edge-sharing FeSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted SeBa3Fe trigonal pyramids that share corners with two equivalent Se(3)Ba3Fe3 pentagonal pyramids, corners with six equivalent Se(1)Ba3Fe trigonal pyramids, and  an edgeedge with one Se(3)Ba3Fe3 pentagonal pyramid. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded to three equivalent Ba(1) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SeBa3Fe3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ba3Fe3Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.020
_cell_length_b   11.020
_cell_length_c   7.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   773.371
_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  0.372  0.186  0.504  1.0
  Ba  Ba1  1  0.628  0.814  0.004  1.0
  Ba  Ba2  1  0.186  0.372  0.004  1.0
  Ba  Ba3  1  0.186  0.814  0.004  1.0
  Ba  Ba4  1  0.814  0.628  0.504  1.0
  Ba  Ba5  1  0.814  0.186  0.504  1.0
  Fe  Fe6  1  0.255  0.745  0.489  1.0
  Fe  Fe7  1  0.745  0.490  0.989  1.0
  Fe  Fe8  1  0.255  0.510  0.489  1.0
  Fe  Fe9  1  0.490  0.745  0.489  1.0
  Fe  Fe10  1  0.510  0.255  0.989  1.0
  Fe  Fe11  1  0.745  0.255  0.989  1.0
  Se  Se12  1  0.725  0.863  0.576  1.0
  Se  Se13  1  0.455  0.545  0.315  1.0
  Se  Se14  1  0.137  0.863  0.576  1.0
  Se  Se15  1  0.667  0.333  0.248  1.0
  Se  Se16  1  0.333  0.667  0.748  1.0
  Se  Se17  1  0.455  0.910  0.315  1.0
  Se  Se18  1  0.863  0.725  0.076  1.0
  Se  Se19  1  0.545  0.090  0.815  1.0
  Se  Se20  1  0.137  0.275  0.576  1.0
  Se  Se21  1  0.275  0.137  0.076  1.0
  Se  Se22  1  0.910  0.455  0.815  1.0
  Se  Se23  1  0.545  0.455  0.815  1.0
  Se  Se24  1  0.090  0.545  0.315  1.0
  Se  Se25  1  0.863  0.137  0.076  1.0
[/CIF]
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