The material described by Cr3(OF)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(2) atom. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   6.016
_cell_length_c   6.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.898
_symmetry_Int_Tables_number   1
_cell_volume   194.551
_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
  Cr  Cr0  1  0.743  0.534  0.618  1.0
  Cr  Cr1  1  0.243  0.534  0.882  1.0
  Cr  Cr2  1  0.499  0.001  0.503  1.0
  Cr  Cr3  1  0.999  0.001  0.997  1.0
  Cr  Cr4  1  0.756  0.465  0.119  1.0
  Cr  Cr5  1  0.256  0.465  0.381  1.0
  O  O6  1  0.520  0.316  0.373  1.0
  O  O7  1  0.980  0.684  0.874  1.0
  O  O8  1  0.020  0.316  0.127  1.0
  O  O9  1  0.480  0.684  0.626  1.0
  F  F10  1  0.869  0.244  0.618  1.0
  F  F11  1  0.369  0.244  0.882  1.0
  F  F12  1  0.633  0.757  0.119  1.0
  F  F13  1  0.133  0.757  0.381  1.0
[/CIF]
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The material described by Cr3(OF)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(2), and two equivalent F(1) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(2) atom. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the second O site, O(2) is bonded to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   6.016
_cell_length_c   6.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.898
_symmetry_Int_Tables_number   1
_cell_volume   194.551
_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
  Cr  Cr0  1  0.743  0.534  0.618  1.0
  Cr  Cr1  1  0.243  0.534  0.882  1.0
  Cr  Cr2  1  0.499  0.001  0.503  1.0
  Cr  Cr3  1  0.999  0.001  0.997  1.0
  Cr  Cr4  1  0.756  0.465  0.119  1.0
  Cr  Cr5  1  0.256  0.465  0.381  1.0
  O  O6  1  0.520  0.316  0.373  1.0
  O  O7  1  0.980  0.684  0.874  1.0
  O  O8  1  0.020  0.316  0.127  1.0
  O  O9  1  0.480  0.684  0.626  1.0
  F  F10  1  0.869  0.244  0.618  1.0
  F  F11  1  0.369  0.244  0.882  1.0
  F  F12  1  0.633  0.757  0.119  1.0
  F  F13  1  0.133  0.757  0.381  1.0
[/CIF]
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