The compound described by CaBiF5 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 Bi(1)F6 octahedra, edges with two equivalent Bi(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 12-45°. Bi(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form BiF6 octahedra that share corners with two equivalent Bi(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 50°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CaBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.078
_cell_length_b   6.025
_cell_length_c   8.358
_cell_angle_alpha   70.163
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.742
_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  0.012  0.523  0.749  1.0
  Ca  Ca1  1  0.512  0.477  0.751  1.0
  Ca  Ca2  1  0.988  0.477  0.251  1.0
  Ca  Ca3  1  0.488  0.523  0.249  1.0
  Bi  Bi4  1  0.753  0.102  0.602  1.0
  Bi  Bi5  1  0.253  0.898  0.898  1.0
  Bi  Bi6  1  0.247  0.898  0.398  1.0
  Bi  Bi7  1  0.747  0.102  0.102  1.0
  F  F8  1  0.893  0.400  0.567  1.0
  F  F9  1  0.393  0.600  0.933  1.0
  F  F10  1  0.107  0.600  0.433  1.0
  F  F11  1  0.607  0.400  0.067  1.0
  F  F12  1  0.603  0.373  0.489  1.0
  F  F13  1  0.103  0.627  0.011  1.0
  F  F14  1  0.397  0.627  0.511  1.0
  F  F15  1  0.897  0.373  0.989  1.0
  F  F16  1  0.411  0.140  0.803  1.0
  F  F17  1  0.911  0.860  0.697  1.0
  F  F18  1  0.589  0.860  0.197  1.0
  F  F19  1  0.089  0.140  0.303  1.0
  F  F20  1  0.129  0.207  0.852  1.0
  F  F21  1  0.629  0.793  0.648  1.0
  F  F22  1  0.871  0.793  0.148  1.0
  F  F23  1  0.371  0.207  0.352  1.0
  F  F24  1  0.679  0.200  0.828  1.0
  F  F25  1  0.179  0.800  0.672  1.0
  F  F26  1  0.321  0.800  0.172  1.0
  F  F27  1  0.821  0.200  0.328  1.0
[/CIF]
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The compound described by CaBiF5 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 Bi(1)F6 octahedra, edges with two equivalent Bi(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 12-45°. Bi(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form BiF6 octahedra that share corners with two equivalent Bi(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 50°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_CaBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.078
_cell_length_b   6.025
_cell_length_c   8.358
_cell_angle_alpha   70.163
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.742
_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  0.012  0.523  0.749  1.0
  Ca  Ca1  1  0.512  0.477  0.751  1.0
  Ca  Ca2  1  0.988  0.477  0.251  1.0
  Ca  Ca3  1  0.488  0.523  0.249  1.0
  Bi  Bi4  1  0.753  0.102  0.602  1.0
  Bi  Bi5  1  0.253  0.898  0.898  1.0
  Bi  Bi6  1  0.247  0.898  0.398  1.0
  Bi  Bi7  1  0.747  0.102  0.102  1.0
  F  F8  1  0.893  0.400  0.567  1.0
  F  F9  1  0.393  0.600  0.933  1.0
  F  F10  1  0.107  0.600  0.433  1.0
  F  F11  1  0.607  0.400  0.067  1.0
  F  F12  1  0.603  0.373  0.489  1.0
  F  F13  1  0.103  0.627  0.011  1.0
  F  F14  1  0.397  0.627  0.511  1.0
  F  F15  1  0.897  0.373  0.989  1.0
  F  F16  1  0.411  0.140  0.803  1.0
  F  F17  1  0.911  0.860  0.697  1.0
  F  F18  1  0.589  0.860  0.197  1.0
  F  F19  1  0.089  0.140  0.303  1.0
  F  F20  1  0.129  0.207  0.852  1.0
  F  F21  1  0.629  0.793  0.648  1.0
  F  F22  1  0.871  0.793  0.148  1.0
  F  F23  1  0.371  0.207  0.352  1.0
  F  F24  1  0.679  0.200  0.828  1.0
  F  F25  1  0.179  0.800  0.672  1.0
  F  F26  1  0.321  0.800  0.172  1.0
  F  F27  1  0.821  0.200  0.328  1.0
[/CIF]
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