The material described by BaClBF4 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Cl(1), one F(3), two equivalent F(1), and four equivalent F(2) atoms. B(1) is bonded in a tetrahedral geometry to one F(1), one F(3), and two equivalent F(2) atoms. Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Ba(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Ba(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBClF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   5.328
_cell_length_c   9.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.962
_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  0.475  0.500  0.298  1.0
  Ba  Ba1  1  0.975  0.000  0.702  1.0
  B  B2  1  0.886  0.000  0.133  1.0
  B  B3  1  0.386  0.500  0.867  1.0
  Cl  Cl4  1  0.480  0.000  0.480  1.0
  Cl  Cl5  1  0.980  0.500  0.520  1.0
  F  F6  1  0.592  0.000  0.140  1.0
  F  F7  1  0.092  0.500  0.860  1.0
  F  F8  1  0.985  0.781  0.203  1.0
  F  F9  1  0.985  0.219  0.203  1.0
  F  F10  1  0.485  0.719  0.797  1.0
  F  F11  1  0.485  0.281  0.797  1.0
  F  F12  1  0.979  0.000  0.993  1.0
  F  F13  1  0.479  0.500  0.007  1.0
[/CIF]
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The material described by BaClBF4 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Cl(1), one F(3), two equivalent F(1), and four equivalent F(2) atoms. B(1) is bonded in a tetrahedral geometry to one F(1), one F(3), and two equivalent F(2) atoms. Cl(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Ba(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Ba(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBClF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   5.328
_cell_length_c   9.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.962
_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  0.475  0.500  0.298  1.0
  Ba  Ba1  1  0.975  0.000  0.702  1.0
  B  B2  1  0.886  0.000  0.133  1.0
  B  B3  1  0.386  0.500  0.867  1.0
  Cl  Cl4  1  0.480  0.000  0.480  1.0
  Cl  Cl5  1  0.980  0.500  0.520  1.0
  F  F6  1  0.592  0.000  0.140  1.0
  F  F7  1  0.092  0.500  0.860  1.0
  F  F8  1  0.985  0.781  0.203  1.0
  F  F9  1  0.985  0.219  0.203  1.0
  F  F10  1  0.485  0.719  0.797  1.0
  F  F11  1  0.485  0.281  0.797  1.0
  F  F12  1  0.979  0.000  0.993  1.0
  F  F13  1  0.479  0.500  0.007  1.0
[/CIF]
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