The material described by Cr4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(5), and one F(9) atom to form CrO2F4 octahedra that share corners with three equivalent Cr(4)O2F4 octahedra and corners with three equivalent Cr(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. In the second Cr site, Cr(2) is bonded to one O(3), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form CrOF5 octahedra that share corners with three equivalent Cr(1)O2F4 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. In the third Cr site, Cr(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form CrOF5 octahedra that share corners with three equivalent Cr(4)O2F4 octahedra and corners with three equivalent Cr(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(2), one F(3), one F(5), one F(6), and one F(8) atom to form CrO2F4 octahedra that share corners with three equivalent Cr(1)O2F4 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_Cr4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.306
_cell_length_c   8.824
_cell_angle_alpha   72.635
_cell_angle_beta   89.548
_cell_angle_gamma   62.149
_symmetry_Int_Tables_number   1
_cell_volume   196.416
_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  0.745  0.504  0.249  1.0
  Cr  Cr1  1  0.510  0.009  0.499  1.0
  Cr  Cr2  1  0.270  0.488  0.756  1.0
  Cr  Cr3  1  0.968  0.004  0.994  1.0
  O  O4  1  0.821  0.739  0.088  1.0
  O  O5  1  0.689  0.241  0.816  1.0
  O  O6  1  0.679  0.266  0.411  1.0
  F  F7  1  0.824  0.747  0.684  1.0
  F  F8  1  0.749  0.743  0.378  1.0
  F  F9  1  0.746  0.258  0.121  1.0
  F  F10  1  0.320  0.754  0.567  1.0
  F  F11  1  0.312  0.758  0.181  1.0
  F  F12  1  0.239  0.749  0.878  1.0
  F  F13  1  0.263  0.250  0.626  1.0
  F  F14  1  0.181  0.242  0.938  1.0
  F  F15  1  0.184  0.248  0.315  1.0
[/CIF]
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The material described by Cr4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(5), and one F(9) atom to form CrO2F4 octahedra that share corners with three equivalent Cr(4)O2F4 octahedra and corners with three equivalent Cr(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. In the second Cr site, Cr(2) is bonded to one O(3), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form CrOF5 octahedra that share corners with three equivalent Cr(1)O2F4 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-38°. In the third Cr site, Cr(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form CrOF5 octahedra that share corners with three equivalent Cr(4)O2F4 octahedra and corners with three equivalent Cr(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(2), one F(3), one F(5), one F(6), and one F(8) atom to form CrO2F4 octahedra that share corners with three equivalent Cr(1)O2F4 octahedra and corners with three equivalent Cr(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_Cr4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.306
_cell_length_c   8.824
_cell_angle_alpha   72.635
_cell_angle_beta   89.548
_cell_angle_gamma   62.149
_symmetry_Int_Tables_number   1
_cell_volume   196.416
_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  0.745  0.504  0.249  1.0
  Cr  Cr1  1  0.510  0.009  0.499  1.0
  Cr  Cr2  1  0.270  0.488  0.756  1.0
  Cr  Cr3  1  0.968  0.004  0.994  1.0
  O  O4  1  0.821  0.739  0.088  1.0
  O  O5  1  0.689  0.241  0.816  1.0
  O  O6  1  0.679  0.266  0.411  1.0
  F  F7  1  0.824  0.747  0.684  1.0
  F  F8  1  0.749  0.743  0.378  1.0
  F  F9  1  0.746  0.258  0.121  1.0
  F  F10  1  0.320  0.754  0.567  1.0
  F  F11  1  0.312  0.758  0.181  1.0
  F  F12  1  0.239  0.749  0.878  1.0
  F  F13  1  0.263  0.250  0.626  1.0
  F  F14  1  0.181  0.242  0.938  1.0
  F  F15  1  0.184  0.248  0.315  1.0
[/CIF]
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