The compound described by CaCr3F6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Cr site, Cr(3) is bonded in a linear geometry to two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCr3F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   8.469
_cell_length_c   7.760
_cell_angle_alpha   76.826
_cell_angle_beta   118.523
_cell_angle_gamma   129.546
_symmetry_Int_Tables_number   1
_cell_volume   287.894
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.063  0.316  0.929  1.0
  F  F5  1  0.937  0.684  0.071  1.0
  F  F6  1  0.848  0.891  0.700  1.0
  F  F7  1  0.152  0.109  0.300  1.0
  F  F8  1  0.529  0.748  0.978  1.0
  F  F9  1  0.471  0.252  0.022  1.0
[/CIF]
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The compound described by CaCr3F6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Cr site, Cr(3) is bonded in a linear geometry to two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCr3F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   8.469
_cell_length_c   7.760
_cell_angle_alpha   76.826
_cell_angle_beta   118.523
_cell_angle_gamma   129.546
_symmetry_Int_Tables_number   1
_cell_volume   287.894
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.063  0.316  0.929  1.0
  F  F5  1  0.937  0.684  0.071  1.0
  F  F6  1  0.848  0.891  0.700  1.0
  F  F7  1  0.152  0.109  0.300  1.0
  F  F8  1  0.529  0.748  0.978  1.0
  F  F9  1  0.471  0.252  0.022  1.0
[/CIF]
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