The crystal structure 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 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar 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 trigonal non-coplanar geometry to one Ca(1), one Cr(1), and one Cr(3) 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   6.431
_cell_length_b   7.035
_cell_length_c   7.157
_cell_angle_alpha   68.790
_cell_angle_beta   121.071
_cell_angle_gamma   122.665
_symmetry_Int_Tables_number   1
_cell_volume   231.909
_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  0.092  0.377  0.838  1.0
  F  F5  1  0.908  0.623  0.162  1.0
  F  F6  1  0.862  0.806  0.732  1.0
  F  F7  1  0.138  0.194  0.268  1.0
  F  F8  1  0.564  0.816  0.956  1.0
  F  F9  1  0.436  0.184  0.044  1.0
[/CIF]
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The crystal structure 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 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar 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 trigonal non-coplanar geometry to one Ca(1), one Cr(1), and one Cr(3) 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   6.431
_cell_length_b   7.035
_cell_length_c   7.157
_cell_angle_alpha   68.790
_cell_angle_beta   121.071
_cell_angle_gamma   122.665
_symmetry_Int_Tables_number   1
_cell_volume   231.909
_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  0.092  0.377  0.838  1.0
  F  F5  1  0.908  0.623  0.162  1.0
  F  F6  1  0.862  0.806  0.732  1.0
  F  F7  1  0.138  0.194  0.268  1.0
  F  F8  1  0.564  0.816  0.956  1.0
  F  F9  1  0.436  0.184  0.044  1.0
[/CIF]
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