The crystal structure described by CaFeF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-46°. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(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 33°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CaFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.120
_cell_length_b   5.483
_cell_length_c   7.589
_cell_angle_alpha   70.240
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.360
_cell_formula_units_Z   4
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  0.020  0.531  0.745  1.0
  Ca  Ca1  1  0.520  0.469  0.755  1.0
  Ca  Ca2  1  0.980  0.469  0.255  1.0
  Ca  Ca3  1  0.480  0.531  0.245  1.0
  Fe  Fe4  1  0.754  0.108  0.599  1.0
  Fe  Fe5  1  0.254  0.892  0.901  1.0
  Fe  Fe6  1  0.246  0.892  0.401  1.0
  Fe  Fe7  1  0.746  0.108  0.099  1.0
  F  F8  1  0.880  0.398  0.555  1.0
  F  F9  1  0.380  0.602  0.945  1.0
  F  F10  1  0.120  0.602  0.445  1.0
  F  F11  1  0.620  0.398  0.055  1.0
  F  F12  1  0.613  0.360  0.502  1.0
  F  F13  1  0.113  0.640  0.998  1.0
  F  F14  1  0.387  0.640  0.498  1.0
  F  F15  1  0.887  0.360  0.002  1.0
  F  F16  1  0.398  0.112  0.807  1.0
  F  F17  1  0.898  0.888  0.693  1.0
  F  F18  1  0.602  0.888  0.193  1.0
  F  F19  1  0.102  0.112  0.307  1.0
  F  F20  1  0.139  0.170  0.866  1.0
  F  F21  1  0.639  0.830  0.634  1.0
  F  F22  1  0.861  0.830  0.134  1.0
  F  F23  1  0.361  0.170  0.366  1.0
  F  F24  1  0.699  0.154  0.837  1.0
  F  F25  1  0.199  0.846  0.663  1.0
  F  F26  1  0.301  0.846  0.163  1.0
  F  F27  1  0.801  0.154  0.337  1.0
[/CIF]
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The crystal structure described by CaFeF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-46°. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(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 33°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CaFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.120
_cell_length_b   5.483
_cell_length_c   7.589
_cell_angle_alpha   70.240
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.360
_cell_formula_units_Z   4
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  0.020  0.531  0.745  1.0
  Ca  Ca1  1  0.520  0.469  0.755  1.0
  Ca  Ca2  1  0.980  0.469  0.255  1.0
  Ca  Ca3  1  0.480  0.531  0.245  1.0
  Fe  Fe4  1  0.754  0.108  0.599  1.0
  Fe  Fe5  1  0.254  0.892  0.901  1.0
  Fe  Fe6  1  0.246  0.892  0.401  1.0
  Fe  Fe7  1  0.746  0.108  0.099  1.0
  F  F8  1  0.880  0.398  0.555  1.0
  F  F9  1  0.380  0.602  0.945  1.0
  F  F10  1  0.120  0.602  0.445  1.0
  F  F11  1  0.620  0.398  0.055  1.0
  F  F12  1  0.613  0.360  0.502  1.0
  F  F13  1  0.113  0.640  0.998  1.0
  F  F14  1  0.387  0.640  0.498  1.0
  F  F15  1  0.887  0.360  0.002  1.0
  F  F16  1  0.398  0.112  0.807  1.0
  F  F17  1  0.898  0.888  0.693  1.0
  F  F18  1  0.602  0.888  0.193  1.0
  F  F19  1  0.102  0.112  0.307  1.0
  F  F20  1  0.139  0.170  0.866  1.0
  F  F21  1  0.639  0.830  0.634  1.0
  F  F22  1  0.861  0.830  0.134  1.0
  F  F23  1  0.361  0.170  0.366  1.0
  F  F24  1  0.699  0.154  0.837  1.0
  F  F25  1  0.199  0.846  0.663  1.0
  F  F26  1  0.301  0.846  0.163  1.0
  F  F27  1  0.801  0.154  0.337  1.0
[/CIF]
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