The crystal structure described by CaBiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) 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 5-38°. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) 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 49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. is represented by the CIF card [CIF]
data_CaBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   8.461
_cell_angle_alpha   69.659
_cell_angle_beta   69.659
_cell_angle_gamma   72.018
_symmetry_Int_Tables_number   1
_cell_volume   269.394
_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  0.528  0.472  0.750  1.0
  Ca  Ca1  1  0.472  0.528  0.250  1.0
  Bi  Bi2  1  0.000  0.000  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.134  0.866  0.250  1.0
  F  F5  1  0.866  0.134  0.750  1.0
  F  F6  1  0.728  0.772  0.135  1.0
  F  F7  1  0.228  0.272  0.365  1.0
  F  F8  1  0.677  0.305  0.456  1.0
  F  F9  1  0.695  0.323  0.044  1.0
  F  F10  1  0.323  0.695  0.544  1.0
  F  F11  1  0.305  0.677  0.956  1.0
  F  F12  1  0.772  0.728  0.635  1.0
  F  F13  1  0.272  0.228  0.865  1.0
[/CIF]
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The crystal structure described by CaBiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) 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 5-38°. Bi(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) 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 49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Bi(1) atom. is represented by the CIF card [CIF]
data_CaBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   8.461
_cell_angle_alpha   69.659
_cell_angle_beta   69.659
_cell_angle_gamma   72.018
_symmetry_Int_Tables_number   1
_cell_volume   269.394
_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  0.528  0.472  0.750  1.0
  Ca  Ca1  1  0.472  0.528  0.250  1.0
  Bi  Bi2  1  0.000  0.000  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.134  0.866  0.250  1.0
  F  F5  1  0.866  0.134  0.750  1.0
  F  F6  1  0.728  0.772  0.135  1.0
  F  F7  1  0.228  0.272  0.365  1.0
  F  F8  1  0.677  0.305  0.456  1.0
  F  F9  1  0.695  0.323  0.044  1.0
  F  F10  1  0.323  0.695  0.544  1.0
  F  F11  1  0.305  0.677  0.956  1.0
  F  F12  1  0.772  0.728  0.635  1.0
  F  F13  1  0.272  0.228  0.865  1.0
[/CIF]
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