The compound described by CrOF crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form CrO2F4 octahedra that share corners with two equivalent Cr(3)O4F2 octahedra and edges with two equivalent Cr(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Cr site, Cr(2) is bonded to three equivalent O(1), one F(4), and two equivalent F(3) atoms to form CrO3F3 octahedra that share  a cornercorner with one Cr(3)O4F2 octahedra, edges with two equivalent Cr(3)O4F2 octahedra, and edges with four equivalent Cr(2)O3F3 octahedra. The corner-sharing octahedral tilt angles are 28°. In the third Cr site, Cr(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent F(4) atoms to form CrO4F2 octahedra that share  a cornercorner with one Cr(2)O3F3 octahedra, corners with two equivalent Cr(1)O2F4 octahedra, edges with two equivalent Cr(2)O3F3 octahedra, and edges with two equivalent Cr(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to two equivalent O(4), three equivalent O(2), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cr(3) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(1) and three equivalent Cr(4) atoms to form a mixture of edge and corner-sharing OCr4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Cr(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cr(4) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Cr(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Cr(2) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(3) atoms. is represented by the CIF card [CIF]
data_CrOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.063
_cell_length_b   7.746
_cell_length_c   11.849
_cell_angle_alpha   83.712
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.413
_cell_formula_units_Z   8
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  0.750  0.856  0.862  1.0
  Cr  Cr1  1  0.250  0.832  0.515  1.0
  Cr  Cr2  1  0.750  0.786  0.284  1.0
  Cr  Cr3  1  0.750  0.386  0.922  1.0
  Cr  Cr4  1  0.250  0.614  0.078  1.0
  Cr  Cr5  1  0.250  0.214  0.716  1.0
  Cr  Cr6  1  0.750  0.168  0.485  1.0
  Cr  Cr7  1  0.250  0.144  0.138  1.0
  O  O8  1  0.750  0.938  0.422  1.0
  O  O9  1  0.750  0.628  0.958  1.0
  O  O10  1  0.250  0.898  0.204  1.0
  O  O11  1  0.250  0.393  0.818  1.0
  O  O12  1  0.750  0.607  0.182  1.0
  O  O13  1  0.750  0.102  0.796  1.0
  O  O14  1  0.250  0.372  0.042  1.0
  O  O15  1  0.250  0.062  0.578  1.0
  F  F16  1  0.250  0.896  0.963  1.0
  F  F17  1  0.250  0.804  0.769  1.0
  F  F18  1  0.750  0.718  0.599  1.0
  F  F19  1  0.250  0.666  0.391  1.0
  F  F20  1  0.750  0.334  0.609  1.0
  F  F21  1  0.250  0.282  0.401  1.0
  F  F22  1  0.750  0.196  0.231  1.0
  F  F23  1  0.750  0.104  0.037  1.0
[/CIF]
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The compound described by CrOF crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form CrO2F4 octahedra that share corners with two equivalent Cr(3)O4F2 octahedra and edges with two equivalent Cr(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Cr site, Cr(2) is bonded to three equivalent O(1), one F(4), and two equivalent F(3) atoms to form CrO3F3 octahedra that share  a cornercorner with one Cr(3)O4F2 octahedra, edges with two equivalent Cr(3)O4F2 octahedra, and edges with four equivalent Cr(2)O3F3 octahedra. The corner-sharing octahedral tilt angles are 28°. In the third Cr site, Cr(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent F(4) atoms to form CrO4F2 octahedra that share  a cornercorner with one Cr(2)O3F3 octahedra, corners with two equivalent Cr(1)O2F4 octahedra, edges with two equivalent Cr(2)O3F3 octahedra, and edges with two equivalent Cr(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to two equivalent O(4), three equivalent O(2), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cr(3) and three equivalent Cr(2) atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(1) and three equivalent Cr(4) atoms to form a mixture of edge and corner-sharing OCr4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cr(1) and two equivalent Cr(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cr(4) and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a water-like geometry to two equivalent Cr(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Cr(2) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(3) atoms. is represented by the CIF card [CIF]
data_CrOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.063
_cell_length_b   7.746
_cell_length_c   11.849
_cell_angle_alpha   83.712
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.413
_cell_formula_units_Z   8
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  0.750  0.856  0.862  1.0
  Cr  Cr1  1  0.250  0.832  0.515  1.0
  Cr  Cr2  1  0.750  0.786  0.284  1.0
  Cr  Cr3  1  0.750  0.386  0.922  1.0
  Cr  Cr4  1  0.250  0.614  0.078  1.0
  Cr  Cr5  1  0.250  0.214  0.716  1.0
  Cr  Cr6  1  0.750  0.168  0.485  1.0
  Cr  Cr7  1  0.250  0.144  0.138  1.0
  O  O8  1  0.750  0.938  0.422  1.0
  O  O9  1  0.750  0.628  0.958  1.0
  O  O10  1  0.250  0.898  0.204  1.0
  O  O11  1  0.250  0.393  0.818  1.0
  O  O12  1  0.750  0.607  0.182  1.0
  O  O13  1  0.750  0.102  0.796  1.0
  O  O14  1  0.250  0.372  0.042  1.0
  O  O15  1  0.250  0.062  0.578  1.0
  F  F16  1  0.250  0.896  0.963  1.0
  F  F17  1  0.250  0.804  0.769  1.0
  F  F18  1  0.750  0.718  0.599  1.0
  F  F19  1  0.250  0.666  0.391  1.0
  F  F20  1  0.750  0.334  0.609  1.0
  F  F21  1  0.250  0.282  0.401  1.0
  F  F22  1  0.750  0.196  0.231  1.0
  F  F23  1  0.750  0.104  0.037  1.0
[/CIF]
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