The material structure described by BaBOF3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent F(1), and six equivalent F(2) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one F(1), and two equivalent F(2) atoms. O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one B(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one B(1) atom. is represented by the CIF file [CIF]
data_BaBOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   6.952
_cell_length_c   9.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.075
_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  0.250  0.324  0.692  1.0
  Ba  Ba1  1  0.750  0.676  0.308  1.0
  Ba  Ba2  1  0.750  0.824  0.808  1.0
  Ba  Ba3  1  0.250  0.176  0.192  1.0
  B  B4  1  0.250  0.824  0.579  1.0
  B  B5  1  0.750  0.176  0.421  1.0
  B  B6  1  0.750  0.324  0.921  1.0
  B  B7  1  0.250  0.676  0.079  1.0
  O  O8  1  0.750  0.437  0.804  1.0
  O  O9  1  0.750  0.063  0.304  1.0
  O  O10  1  0.250  0.937  0.696  1.0
  O  O11  1  0.250  0.563  0.196  1.0
  F  F12  1  0.250  0.589  0.937  1.0
  F  F13  1  0.750  0.411  0.063  1.0
  F  F14  1  0.750  0.089  0.563  1.0
  F  F15  1  0.250  0.911  0.437  1.0
  F  F16  1  0.526  0.315  0.429  1.0
  F  F17  1  0.974  0.185  0.929  1.0
  F  F18  1  0.474  0.815  0.071  1.0
  F  F19  1  0.026  0.685  0.571  1.0
  F  F20  1  0.026  0.815  0.071  1.0
  F  F21  1  0.526  0.185  0.929  1.0
  F  F22  1  0.974  0.315  0.429  1.0
  F  F23  1  0.474  0.685  0.571  1.0
[/CIF]
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The material structure described by BaBOF3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent F(1), and six equivalent F(2) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one F(1), and two equivalent F(2) atoms. O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one B(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one B(1) atom. is represented by the CIF file [CIF]
data_BaBOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   6.952
_cell_length_c   9.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.075
_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  0.250  0.324  0.692  1.0
  Ba  Ba1  1  0.750  0.676  0.308  1.0
  Ba  Ba2  1  0.750  0.824  0.808  1.0
  Ba  Ba3  1  0.250  0.176  0.192  1.0
  B  B4  1  0.250  0.824  0.579  1.0
  B  B5  1  0.750  0.176  0.421  1.0
  B  B6  1  0.750  0.324  0.921  1.0
  B  B7  1  0.250  0.676  0.079  1.0
  O  O8  1  0.750  0.437  0.804  1.0
  O  O9  1  0.750  0.063  0.304  1.0
  O  O10  1  0.250  0.937  0.696  1.0
  O  O11  1  0.250  0.563  0.196  1.0
  F  F12  1  0.250  0.589  0.937  1.0
  F  F13  1  0.750  0.411  0.063  1.0
  F  F14  1  0.750  0.089  0.563  1.0
  F  F15  1  0.250  0.911  0.437  1.0
  F  F16  1  0.526  0.315  0.429  1.0
  F  F17  1  0.974  0.185  0.929  1.0
  F  F18  1  0.474  0.815  0.071  1.0
  F  F19  1  0.026  0.685  0.571  1.0
  F  F20  1  0.026  0.815  0.071  1.0
  F  F21  1  0.526  0.185  0.929  1.0
  F  F22  1  0.974  0.315  0.429  1.0
  F  F23  1  0.474  0.685  0.571  1.0
[/CIF]
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