The structure described by Ba3InSe4Cl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to six equivalent Se(1) and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to eight equivalent Se(1) and two equivalent Cl(1) atoms. In(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In octahedra that share corners with four equivalent Cl(1)Ba6 octahedra, corners with ten equivalent Se(1)Ba5In octahedra, edges with eight equivalent Se(1)Ba5In octahedra, faces with two equivalent Se(1)Ba5In octahedra, and faces with two equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra, corners with sixteen equivalent Se(1)Ba5In octahedra, and faces with eight equivalent Se(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3InSe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.710
_cell_length_b   8.710
_cell_length_c   9.839
_cell_angle_alpha   116.273
_cell_angle_beta   116.273
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.053
_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  0.655  0.155  0.000  1.0
  Ba  Ba1  1  0.345  0.845  0.000  1.0
  Ba  Ba2  1  0.845  0.655  0.000  1.0
  Ba  Ba3  1  0.155  0.345  0.000  1.0
  Ba  Ba4  1  0.750  0.750  0.500  1.0
  Ba  Ba5  1  0.250  0.250  0.500  1.0
  In  In6  1  0.750  0.250  0.500  1.0
  In  In7  1  0.250  0.750  0.500  1.0
  Se  Se8  1  0.697  0.197  0.716  1.0
  Se  Se9  1  0.019  0.519  0.716  1.0
  Se  Se10  1  0.519  0.697  0.716  1.0
  Se  Se11  1  0.197  0.019  0.716  1.0
  Se  Se12  1  0.303  0.803  0.284  1.0
  Se  Se13  1  0.981  0.481  0.284  1.0
  Se  Se14  1  0.481  0.303  0.284  1.0
  Se  Se15  1  0.803  0.981  0.284  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Ba3InSe4Cl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to six equivalent Se(1) and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to eight equivalent Se(1) and two equivalent Cl(1) atoms. In(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In octahedra that share corners with four equivalent Cl(1)Ba6 octahedra, corners with ten equivalent Se(1)Ba5In octahedra, edges with eight equivalent Se(1)Ba5In octahedra, faces with two equivalent Se(1)Ba5In octahedra, and faces with two equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra, corners with sixteen equivalent Se(1)Ba5In octahedra, and faces with eight equivalent Se(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3InSe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.710
_cell_length_b   8.710
_cell_length_c   9.839
_cell_angle_alpha   116.273
_cell_angle_beta   116.273
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.053
_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  0.655  0.155  0.000  1.0
  Ba  Ba1  1  0.345  0.845  0.000  1.0
  Ba  Ba2  1  0.845  0.655  0.000  1.0
  Ba  Ba3  1  0.155  0.345  0.000  1.0
  Ba  Ba4  1  0.750  0.750  0.500  1.0
  Ba  Ba5  1  0.250  0.250  0.500  1.0
  In  In6  1  0.750  0.250  0.500  1.0
  In  In7  1  0.250  0.750  0.500  1.0
  Se  Se8  1  0.697  0.197  0.716  1.0
  Se  Se9  1  0.019  0.519  0.716  1.0
  Se  Se10  1  0.519  0.697  0.716  1.0
  Se  Se11  1  0.197  0.019  0.716  1.0
  Se  Se12  1  0.303  0.803  0.284  1.0
  Se  Se13  1  0.981  0.481  0.284  1.0
  Se  Se14  1  0.481  0.303  0.284  1.0
  Se  Se15  1  0.803  0.981  0.284  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
[/CIF]
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