The material described by CrF6CrCu3(O2F)6 crystallizes in the triclinic P-1 space group. The structure consists of one chromium hexafluoride molecule inside a CrCu3(O2F)6 framework. In the CrCu3(O2F)6 framework, Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with two equivalent Cu(2)O4F2 octahedra, and corners with two equivalent Cu(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the third Cu site, Cu(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(3) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one O(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one O(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(2) and one O(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cu(2) and one O(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(3) and one O(6) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(3) and one O(5) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Cr(1) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2Cu3(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.514
_cell_length_b   7.694
_cell_length_c   7.753
_cell_angle_alpha   99.362
_cell_angle_beta   98.829
_cell_angle_gamma   96.438
_symmetry_Int_Tables_number   1
_cell_volume   432.673
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.161  0.837  0.935  1.0
  O  O6  1  0.839  0.163  0.065  1.0
  O  O7  1  0.249  0.996  0.969  1.0
  O  O8  1  0.751  0.004  0.031  1.0
  O  O9  1  0.093  0.498  0.282  1.0
  O  O10  1  0.907  0.502  0.718  1.0
  O  O11  1  0.210  0.450  0.398  1.0
  O  O12  1  0.790  0.550  0.602  1.0
  O  O13  1  0.493  0.141  0.321  1.0
  O  O14  1  0.507  0.859  0.679  1.0
  O  O15  1  0.454  0.759  0.525  1.0
  O  O16  1  0.546  0.241  0.475  1.0
  F  F17  1  0.086  0.960  0.282  1.0
  F  F18  1  0.914  0.040  0.718  1.0
  F  F19  1  0.086  0.793  0.560  1.0
  F  F20  1  0.914  0.207  0.440  1.0
  F  F21  1  0.224  0.126  0.600  1.0
  F  F22  1  0.776  0.874  0.400  1.0
  F  F23  1  0.443  0.715  0.088  1.0
  F  F24  1  0.557  0.285  0.912  1.0
  F  F25  1  0.275  0.393  0.002  1.0
  F  F26  1  0.725  0.607  0.998  1.0
  F  F27  1  0.424  0.533  0.776  1.0
  F  F28  1  0.576  0.467  0.224  1.0
[/CIF]
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The material described by CrF6CrCu3(O2F)6 crystallizes in the triclinic P-1 space group. The structure consists of one chromium hexafluoride molecule inside a CrCu3(O2F)6 framework. In the CrCu3(O2F)6 framework, Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with two equivalent Cu(2)O4F2 octahedra, and corners with two equivalent Cu(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the third Cu site, Cu(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(3) atoms to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one O(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one O(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(2) and one O(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cu(2) and one O(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(3) and one O(6) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(3) and one O(5) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Cr(1) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2Cu3(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.514
_cell_length_b   7.694
_cell_length_c   7.753
_cell_angle_alpha   99.362
_cell_angle_beta   98.829
_cell_angle_gamma   96.438
_symmetry_Int_Tables_number   1
_cell_volume   432.673
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.161  0.837  0.935  1.0
  O  O6  1  0.839  0.163  0.065  1.0
  O  O7  1  0.249  0.996  0.969  1.0
  O  O8  1  0.751  0.004  0.031  1.0
  O  O9  1  0.093  0.498  0.282  1.0
  O  O10  1  0.907  0.502  0.718  1.0
  O  O11  1  0.210  0.450  0.398  1.0
  O  O12  1  0.790  0.550  0.602  1.0
  O  O13  1  0.493  0.141  0.321  1.0
  O  O14  1  0.507  0.859  0.679  1.0
  O  O15  1  0.454  0.759  0.525  1.0
  O  O16  1  0.546  0.241  0.475  1.0
  F  F17  1  0.086  0.960  0.282  1.0
  F  F18  1  0.914  0.040  0.718  1.0
  F  F19  1  0.086  0.793  0.560  1.0
  F  F20  1  0.914  0.207  0.440  1.0
  F  F21  1  0.224  0.126  0.600  1.0
  F  F22  1  0.776  0.874  0.400  1.0
  F  F23  1  0.443  0.715  0.088  1.0
  F  F24  1  0.557  0.285  0.912  1.0
  F  F25  1  0.275  0.393  0.002  1.0
  F  F26  1  0.725  0.607  0.998  1.0
  F  F27  1  0.424  0.533  0.776  1.0
  F  F28  1  0.576  0.467  0.224  1.0
[/CIF]
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