The compound described by CaCrF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(2), two equivalent F(1), and four equivalent F(3) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent Cr(1)F6 octahedra, edges with two equivalent Cr(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-37°. 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 Cr(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ca(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_CaCrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   7.531
_cell_angle_alpha   69.997
_cell_angle_beta   69.997
_cell_angle_gamma   71.439
_symmetry_Int_Tables_number   1
_cell_volume   198.196
_cell_formula_units_Z   2
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  0.455  0.545  0.250  1.0
  Ca  Ca1  1  0.545  0.455  0.750  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.209  0.250  0.382  1.0
  F  F5  1  0.750  0.791  0.118  1.0
  F  F6  1  0.791  0.750  0.618  1.0
  F  F7  1  0.250  0.209  0.882  1.0
  F  F8  1  0.075  0.925  0.250  1.0
  F  F9  1  0.925  0.075  0.750  1.0
  F  F10  1  0.282  0.695  0.971  1.0
  F  F11  1  0.305  0.718  0.529  1.0
  F  F12  1  0.718  0.305  0.029  1.0
  F  F13  1  0.695  0.282  0.471  1.0
[/CIF]
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The compound described by CaCrF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(2), two equivalent F(1), and four equivalent F(3) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent Cr(1)F6 octahedra, edges with two equivalent Cr(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-37°. 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 Cr(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ca(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_CaCrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   7.531
_cell_angle_alpha   69.997
_cell_angle_beta   69.997
_cell_angle_gamma   71.439
_symmetry_Int_Tables_number   1
_cell_volume   198.196
_cell_formula_units_Z   2
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  0.455  0.545  0.250  1.0
  Ca  Ca1  1  0.545  0.455  0.750  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.209  0.250  0.382  1.0
  F  F5  1  0.750  0.791  0.118  1.0
  F  F6  1  0.791  0.750  0.618  1.0
  F  F7  1  0.250  0.209  0.882  1.0
  F  F8  1  0.075  0.925  0.250  1.0
  F  F9  1  0.925  0.075  0.750  1.0
  F  F10  1  0.282  0.695  0.971  1.0
  F  F11  1  0.305  0.718  0.529  1.0
  F  F12  1  0.718  0.305  0.029  1.0
  F  F13  1  0.695  0.282  0.471  1.0
[/CIF]
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