The crystal structure described by Ba2SnSe3F2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 4-coordinate geometry to one Se(2), four equivalent Se(1), and four equivalent F(1) atoms. Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Sn(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SnSe3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.568
_cell_length_c   20.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   857.747
_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  0.246  0.495  0.427  1.0
  Ba  Ba1  1  0.746  0.005  0.073  1.0
  Ba  Ba2  1  0.254  0.995  0.573  1.0
  Ba  Ba3  1  0.754  0.505  0.927  1.0
  Ba  Ba4  1  0.754  0.505  0.573  1.0
  Ba  Ba5  1  0.254  0.995  0.927  1.0
  Ba  Ba6  1  0.746  0.005  0.427  1.0
  Ba  Ba7  1  0.246  0.495  0.073  1.0
  Sn  Sn8  1  0.145  0.591  0.750  1.0
  Sn  Sn9  1  0.645  0.909  0.750  1.0
  Sn  Sn10  1  0.355  0.091  0.250  1.0
  Sn  Sn11  1  0.855  0.409  0.250  1.0
  Se  Se12  1  0.742  0.514  0.135  1.0
  Se  Se13  1  0.746  0.523  0.750  1.0
  Se  Se14  1  0.754  0.023  0.250  1.0
  Se  Se15  1  0.254  0.477  0.250  1.0
  Se  Se16  1  0.242  0.986  0.365  1.0
  Se  Se17  1  0.758  0.014  0.865  1.0
  Se  Se18  1  0.258  0.486  0.635  1.0
  Se  Se19  1  0.258  0.486  0.865  1.0
  Se  Se20  1  0.742  0.514  0.365  1.0
  Se  Se21  1  0.242  0.986  0.135  1.0
  Se  Se22  1  0.246  0.977  0.750  1.0
  Se  Se23  1  0.758  0.014  0.635  1.0
  F  F24  1  0.499  0.254  0.999  1.0
  F  F25  1  0.999  0.246  0.501  1.0
  F  F26  1  0.501  0.746  0.499  1.0
  F  F27  1  0.499  0.254  0.501  1.0
  F  F28  1  0.999  0.246  0.999  1.0
  F  F29  1  0.001  0.754  0.499  1.0
  F  F30  1  0.501  0.746  0.001  1.0
  F  F31  1  0.001  0.754  0.001  1.0
[/CIF]
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The crystal structure described by Ba2SnSe3F2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 4-coordinate geometry to one Se(2), four equivalent Se(1), and four equivalent F(1) atoms. Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Sn(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SnSe3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.568
_cell_length_c   20.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   857.747
_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  0.246  0.495  0.427  1.0
  Ba  Ba1  1  0.746  0.005  0.073  1.0
  Ba  Ba2  1  0.254  0.995  0.573  1.0
  Ba  Ba3  1  0.754  0.505  0.927  1.0
  Ba  Ba4  1  0.754  0.505  0.573  1.0
  Ba  Ba5  1  0.254  0.995  0.927  1.0
  Ba  Ba6  1  0.746  0.005  0.427  1.0
  Ba  Ba7  1  0.246  0.495  0.073  1.0
  Sn  Sn8  1  0.145  0.591  0.750  1.0
  Sn  Sn9  1  0.645  0.909  0.750  1.0
  Sn  Sn10  1  0.355  0.091  0.250  1.0
  Sn  Sn11  1  0.855  0.409  0.250  1.0
  Se  Se12  1  0.742  0.514  0.135  1.0
  Se  Se13  1  0.746  0.523  0.750  1.0
  Se  Se14  1  0.754  0.023  0.250  1.0
  Se  Se15  1  0.254  0.477  0.250  1.0
  Se  Se16  1  0.242  0.986  0.365  1.0
  Se  Se17  1  0.758  0.014  0.865  1.0
  Se  Se18  1  0.258  0.486  0.635  1.0
  Se  Se19  1  0.258  0.486  0.865  1.0
  Se  Se20  1  0.742  0.514  0.365  1.0
  Se  Se21  1  0.242  0.986  0.135  1.0
  Se  Se22  1  0.246  0.977  0.750  1.0
  Se  Se23  1  0.758  0.014  0.635  1.0
  F  F24  1  0.499  0.254  0.999  1.0
  F  F25  1  0.999  0.246  0.501  1.0
  F  F26  1  0.501  0.746  0.499  1.0
  F  F27  1  0.499  0.254  0.501  1.0
  F  F28  1  0.999  0.246  0.999  1.0
  F  F29  1  0.001  0.754  0.499  1.0
  F  F30  1  0.501  0.746  0.001  1.0
  F  F31  1  0.001  0.754  0.001  1.0
[/CIF]
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