The compound described by CrF6CrCu3(O2F)6 crystallizes in the triclinic P1 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 one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom 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 29-47°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the second Cu site, Cu(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(3), and one F(4) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the third Cu site, Cu(3) is bonded to one O(10), one O(11), one O(12), one O(9), one F(5), and one F(6) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one O(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one O(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1) and one O(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cu(1) and one O(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(2) and one O(7) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(2) and one O(8) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(2) and one O(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cu(2) and one O(6) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Cu(3) and one O(12) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Cu(3) and one O(11) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Cu(3) and one O(10) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Cu(3) and one O(9) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Cr(1) and one Cu(3) atom. is represented by the CIF card [CIF]
data_Cr2Cu3(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.743
_cell_length_b   7.797
_cell_length_c   7.894
_cell_angle_alpha   95.875
_cell_angle_beta   93.388
_cell_angle_gamma   96.596
_symmetry_Int_Tables_number   1
_cell_volume   469.707
_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  0.999  0.501  0.999  1.0
  Cr  Cr1  1  0.501  0.998  0.498  1.0
  Cu  Cu2  1  1.000  1.000  0.998  1.0
  Cu  Cu3  1  0.998  0.500  0.498  1.0
  Cu  Cu4  1  0.509  0.498  0.997  1.0
  O  O5  1  0.828  0.069  0.150  1.0
  O  O6  1  0.171  0.931  0.847  1.0
  O  O7  1  0.757  0.044  0.996  1.0
  O  O8  1  0.242  0.957  0.000  1.0
  O  O9  1  0.881  0.705  0.500  1.0
  O  O10  1  0.115  0.296  0.498  1.0
  O  O11  1  0.774  0.576  0.535  1.0
  O  O12  1  0.222  0.425  0.463  1.0
  O  O13  1  0.497  0.674  0.849  1.0
  O  O14  1  0.506  0.325  0.151  1.0
  O  O15  1  0.567  0.474  0.230  1.0
  O  O16  1  0.436  0.525  0.769  1.0
  F  F17  1  0.928  0.724  0.040  1.0
  F  F18  1  0.067  0.276  0.958  1.0
  F  F19  1  0.942  0.454  0.220  1.0
  F  F20  1  0.053  0.546  0.778  1.0
  F  F21  1  0.769  0.422  0.922  1.0
  F  F22  1  0.226  0.580  0.077  1.0
  F  F23  1  0.560  0.910  0.291  1.0
  F  F24  1  0.441  0.084  0.704  1.0
  F  F25  1  0.722  0.001  0.582  1.0
  F  F26  1  0.279  0.995  0.412  1.0
  F  F27  1  0.555  0.217  0.448  1.0
  F  F28  1  0.446  0.778  0.547  1.0
[/CIF]
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The compound described by CrF6CrCu3(O2F)6 crystallizes in the triclinic P1 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 one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom 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 29-47°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the second Cu site, Cu(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(3), and one F(4) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the third Cu site, Cu(3) is bonded to one O(10), one O(11), one O(12), one O(9), one F(5), and one F(6) atom to form CuO4F2 octahedra that share corners with two equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cu(1) and one O(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one O(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cu(1) and one O(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cu(1) and one O(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(2) and one O(7) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(2) and one O(8) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(2) and one O(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cu(2) and one O(6) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Cu(3) and one O(12) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Cu(3) and one O(11) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Cu(3) and one O(10) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Cu(3) and one O(9) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Cr(1) and one Cu(3) atom. is represented by the CIF card [CIF]
data_Cr2Cu3(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.743
_cell_length_b   7.797
_cell_length_c   7.894
_cell_angle_alpha   95.875
_cell_angle_beta   93.388
_cell_angle_gamma   96.596
_symmetry_Int_Tables_number   1
_cell_volume   469.707
_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  0.999  0.501  0.999  1.0
  Cr  Cr1  1  0.501  0.998  0.498  1.0
  Cu  Cu2  1  1.000  1.000  0.998  1.0
  Cu  Cu3  1  0.998  0.500  0.498  1.0
  Cu  Cu4  1  0.509  0.498  0.997  1.0
  O  O5  1  0.828  0.069  0.150  1.0
  O  O6  1  0.171  0.931  0.847  1.0
  O  O7  1  0.757  0.044  0.996  1.0
  O  O8  1  0.242  0.957  0.000  1.0
  O  O9  1  0.881  0.705  0.500  1.0
  O  O10  1  0.115  0.296  0.498  1.0
  O  O11  1  0.774  0.576  0.535  1.0
  O  O12  1  0.222  0.425  0.463  1.0
  O  O13  1  0.497  0.674  0.849  1.0
  O  O14  1  0.506  0.325  0.151  1.0
  O  O15  1  0.567  0.474  0.230  1.0
  O  O16  1  0.436  0.525  0.769  1.0
  F  F17  1  0.928  0.724  0.040  1.0
  F  F18  1  0.067  0.276  0.958  1.0
  F  F19  1  0.942  0.454  0.220  1.0
  F  F20  1  0.053  0.546  0.778  1.0
  F  F21  1  0.769  0.422  0.922  1.0
  F  F22  1  0.226  0.580  0.077  1.0
  F  F23  1  0.560  0.910  0.291  1.0
  F  F24  1  0.441  0.084  0.704  1.0
  F  F25  1  0.722  0.001  0.582  1.0
  F  F26  1  0.279  0.995  0.412  1.0
  F  F27  1  0.555  0.217  0.448  1.0
  F  F28  1  0.446  0.778  0.547  1.0
[/CIF]
.