The compound described by CrOF3 crystallizes in the tetragonal P4_1 space group. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. O(1) is bonded in a single-bond geometry to one Cr(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CrOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.332
_cell_length_b   5.332
_cell_length_c   9.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.248
_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
  Cr  Cr0  1  0.571  0.120  0.755  1.0
  Cr  Cr1  1  0.880  0.571  0.005  1.0
  Cr  Cr2  1  0.120  0.429  0.505  1.0
  Cr  Cr3  1  0.429  0.880  0.255  1.0
  O  O4  1  0.318  0.085  0.839  1.0
  O  O5  1  0.682  0.915  0.339  1.0
  O  O6  1  0.915  0.318  0.089  1.0
  O  O7  1  0.085  0.682  0.589  1.0
  F  F8  1  0.956  0.211  0.625  1.0
  F  F9  1  0.789  0.956  0.875  1.0
  F  F10  1  0.135  0.580  0.881  1.0
  F  F11  1  0.563  0.679  0.092  1.0
  F  F12  1  0.211  0.044  0.375  1.0
  F  F13  1  0.420  0.135  0.131  1.0
  F  F14  1  0.044  0.789  0.125  1.0
  F  F15  1  0.679  0.437  0.842  1.0
  F  F16  1  0.321  0.563  0.342  1.0
  F  F17  1  0.580  0.865  0.631  1.0
  F  F18  1  0.437  0.321  0.592  1.0
  F  F19  1  0.865  0.420  0.381  1.0
[/CIF]
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The compound described by CrOF3 crystallizes in the tetragonal P4_1 space group. Cr(1) is bonded in a 6-coordinate geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. O(1) is bonded in a single-bond geometry to one Cr(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CrOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.332
_cell_length_b   5.332
_cell_length_c   9.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.248
_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
  Cr  Cr0  1  0.571  0.120  0.755  1.0
  Cr  Cr1  1  0.880  0.571  0.005  1.0
  Cr  Cr2  1  0.120  0.429  0.505  1.0
  Cr  Cr3  1  0.429  0.880  0.255  1.0
  O  O4  1  0.318  0.085  0.839  1.0
  O  O5  1  0.682  0.915  0.339  1.0
  O  O6  1  0.915  0.318  0.089  1.0
  O  O7  1  0.085  0.682  0.589  1.0
  F  F8  1  0.956  0.211  0.625  1.0
  F  F9  1  0.789  0.956  0.875  1.0
  F  F10  1  0.135  0.580  0.881  1.0
  F  F11  1  0.563  0.679  0.092  1.0
  F  F12  1  0.211  0.044  0.375  1.0
  F  F13  1  0.420  0.135  0.131  1.0
  F  F14  1  0.044  0.789  0.125  1.0
  F  F15  1  0.679  0.437  0.842  1.0
  F  F16  1  0.321  0.563  0.342  1.0
  F  F17  1  0.580  0.865  0.631  1.0
  F  F18  1  0.437  0.321  0.592  1.0
  F  F19  1  0.865  0.420  0.381  1.0
[/CIF]
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