The crystal structure described by CaCrF5 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 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 15-45°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) 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 31°. 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 Cr(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 Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CaCrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.103
_cell_length_b   5.448
_cell_length_c   7.494
_cell_angle_alpha   70.253
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.242
_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  0.021  0.531  0.745  1.0
  Ca  Ca1  1  0.521  0.469  0.755  1.0
  Ca  Ca2  1  0.979  0.469  0.255  1.0
  Ca  Ca3  1  0.479  0.531  0.245  1.0
  Cr  Cr4  1  0.754  0.109  0.599  1.0
  Cr  Cr5  1  0.254  0.891  0.901  1.0
  Cr  Cr6  1  0.246  0.891  0.401  1.0
  Cr  Cr7  1  0.746  0.109  0.099  1.0
  F  F8  1  0.878  0.395  0.556  1.0
  F  F9  1  0.378  0.605  0.944  1.0
  F  F10  1  0.122  0.605  0.444  1.0
  F  F11  1  0.622  0.395  0.056  1.0
  F  F12  1  0.613  0.356  0.503  1.0
  F  F13  1  0.113  0.644  0.997  1.0
  F  F14  1  0.387  0.644  0.497  1.0
  F  F15  1  0.887  0.356  0.003  1.0
  F  F16  1  0.396  0.116  0.807  1.0
  F  F17  1  0.896  0.884  0.693  1.0
  F  F18  1  0.604  0.884  0.193  1.0
  F  F19  1  0.104  0.116  0.307  1.0
  F  F20  1  0.138  0.170  0.864  1.0
  F  F21  1  0.638  0.830  0.636  1.0
  F  F22  1  0.862  0.830  0.136  1.0
  F  F23  1  0.362  0.170  0.364  1.0
  F  F24  1  0.700  0.139  0.841  1.0
  F  F25  1  0.200  0.861  0.659  1.0
  F  F26  1  0.300  0.861  0.159  1.0
  F  F27  1  0.800  0.139  0.341  1.0
[/CIF]
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The crystal structure described by CaCrF5 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 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 15-45°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) 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 31°. 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 Cr(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 Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CaCrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.103
_cell_length_b   5.448
_cell_length_c   7.494
_cell_angle_alpha   70.253
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.242
_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  0.021  0.531  0.745  1.0
  Ca  Ca1  1  0.521  0.469  0.755  1.0
  Ca  Ca2  1  0.979  0.469  0.255  1.0
  Ca  Ca3  1  0.479  0.531  0.245  1.0
  Cr  Cr4  1  0.754  0.109  0.599  1.0
  Cr  Cr5  1  0.254  0.891  0.901  1.0
  Cr  Cr6  1  0.246  0.891  0.401  1.0
  Cr  Cr7  1  0.746  0.109  0.099  1.0
  F  F8  1  0.878  0.395  0.556  1.0
  F  F9  1  0.378  0.605  0.944  1.0
  F  F10  1  0.122  0.605  0.444  1.0
  F  F11  1  0.622  0.395  0.056  1.0
  F  F12  1  0.613  0.356  0.503  1.0
  F  F13  1  0.113  0.644  0.997  1.0
  F  F14  1  0.387  0.644  0.497  1.0
  F  F15  1  0.887  0.356  0.003  1.0
  F  F16  1  0.396  0.116  0.807  1.0
  F  F17  1  0.896  0.884  0.693  1.0
  F  F18  1  0.604  0.884  0.193  1.0
  F  F19  1  0.104  0.116  0.307  1.0
  F  F20  1  0.138  0.170  0.864  1.0
  F  F21  1  0.638  0.830  0.636  1.0
  F  F22  1  0.862  0.830  0.136  1.0
  F  F23  1  0.362  0.170  0.364  1.0
  F  F24  1  0.700  0.139  0.841  1.0
  F  F25  1  0.200  0.861  0.659  1.0
  F  F26  1  0.300  0.861  0.159  1.0
  F  F27  1  0.800  0.139  0.341  1.0
[/CIF]
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