The material structure described by Ba2CrF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Cr(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cr(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.624
_cell_length_c   6.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.385
_symmetry_Int_Tables_number   1
_cell_volume   300.229
_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  0.154  0.846  0.500  1.0
  Ba  Ba1  1  0.846  0.154  0.500  1.0
  Ba  Ba2  1  0.346  0.654  0.000  1.0
  Ba  Ba3  1  0.654  0.346  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.375  0.625  0.500  1.0
  F  F7  1  0.625  0.375  0.500  1.0
  F  F8  1  0.125  0.875  0.000  1.0
  F  F9  1  0.875  0.125  0.000  1.0
  F  F10  1  0.737  0.737  0.731  1.0
  F  F11  1  0.263  0.263  0.269  1.0
  F  F12  1  0.763  0.763  0.231  1.0
  F  F13  1  0.237  0.237  0.769  1.0
  F  F14  1  0.499  0.999  0.750  1.0
  F  F15  1  0.501  0.001  0.250  1.0
  F  F16  1  0.001  0.501  0.250  1.0
  F  F17  1  0.999  0.499  0.750  1.0
[/CIF]
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The material structure described by Ba2CrF6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms. Cr(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cr(1) atoms. In the third F site, F(3) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba2CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.624
_cell_length_c   6.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.385
_symmetry_Int_Tables_number   1
_cell_volume   300.229
_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  0.154  0.846  0.500  1.0
  Ba  Ba1  1  0.846  0.154  0.500  1.0
  Ba  Ba2  1  0.346  0.654  0.000  1.0
  Ba  Ba3  1  0.654  0.346  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.375  0.625  0.500  1.0
  F  F7  1  0.625  0.375  0.500  1.0
  F  F8  1  0.125  0.875  0.000  1.0
  F  F9  1  0.875  0.125  0.000  1.0
  F  F10  1  0.737  0.737  0.731  1.0
  F  F11  1  0.263  0.263  0.269  1.0
  F  F12  1  0.763  0.763  0.231  1.0
  F  F13  1  0.237  0.237  0.769  1.0
  F  F14  1  0.499  0.999  0.750  1.0
  F  F15  1  0.501  0.001  0.250  1.0
  F  F16  1  0.001  0.501  0.250  1.0
  F  F17  1  0.999  0.499  0.750  1.0
[/CIF]
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