The compound described by CaAlF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(2), one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Al(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-44°. Al(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Al(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 25°. 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 Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.842
_cell_length_b   5.335
_cell_length_c   7.291
_cell_angle_alpha   70.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.302
_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  0.980  0.470  0.255  1.0
  Ca  Ca1  1  0.480  0.530  0.245  1.0
  Ca  Ca2  1  0.020  0.530  0.745  1.0
  Ca  Ca3  1  0.520  0.470  0.755  1.0
  Al  Al4  1  0.753  0.106  0.599  1.0
  Al  Al5  1  0.253  0.894  0.901  1.0
  Al  Al6  1  0.247  0.894  0.401  1.0
  Al  Al7  1  0.747  0.106  0.099  1.0
  F  F8  1  0.619  0.350  0.508  1.0
  F  F9  1  0.119  0.650  0.992  1.0
  F  F10  1  0.381  0.650  0.492  1.0
  F  F11  1  0.881  0.350  0.008  1.0
  F  F12  1  0.788  0.137  0.341  1.0
  F  F13  1  0.288  0.863  0.159  1.0
  F  F14  1  0.212  0.863  0.659  1.0
  F  F15  1  0.712  0.137  0.841  1.0
  F  F16  1  0.390  0.113  0.816  1.0
  F  F17  1  0.890  0.887  0.684  1.0
  F  F18  1  0.610  0.887  0.184  1.0
  F  F19  1  0.110  0.113  0.316  1.0
  F  F20  1  0.637  0.844  0.637  1.0
  F  F21  1  0.137  0.156  0.863  1.0
  F  F22  1  0.363  0.156  0.363  1.0
  F  F23  1  0.863  0.844  0.137  1.0
  F  F24  1  0.373  0.619  0.943  1.0
  F  F25  1  0.873  0.381  0.557  1.0
  F  F26  1  0.627  0.381  0.057  1.0
  F  F27  1  0.127  0.619  0.443  1.0
[/CIF]
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The compound described by CaAlF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(2), one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Al(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 15-44°. Al(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Al(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 25°. 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 Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.842
_cell_length_b   5.335
_cell_length_c   7.291
_cell_angle_alpha   70.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.302
_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  0.980  0.470  0.255  1.0
  Ca  Ca1  1  0.480  0.530  0.245  1.0
  Ca  Ca2  1  0.020  0.530  0.745  1.0
  Ca  Ca3  1  0.520  0.470  0.755  1.0
  Al  Al4  1  0.753  0.106  0.599  1.0
  Al  Al5  1  0.253  0.894  0.901  1.0
  Al  Al6  1  0.247  0.894  0.401  1.0
  Al  Al7  1  0.747  0.106  0.099  1.0
  F  F8  1  0.619  0.350  0.508  1.0
  F  F9  1  0.119  0.650  0.992  1.0
  F  F10  1  0.381  0.650  0.492  1.0
  F  F11  1  0.881  0.350  0.008  1.0
  F  F12  1  0.788  0.137  0.341  1.0
  F  F13  1  0.288  0.863  0.159  1.0
  F  F14  1  0.212  0.863  0.659  1.0
  F  F15  1  0.712  0.137  0.841  1.0
  F  F16  1  0.390  0.113  0.816  1.0
  F  F17  1  0.890  0.887  0.684  1.0
  F  F18  1  0.610  0.887  0.184  1.0
  F  F19  1  0.110  0.113  0.316  1.0
  F  F20  1  0.637  0.844  0.637  1.0
  F  F21  1  0.137  0.156  0.863  1.0
  F  F22  1  0.363  0.156  0.363  1.0
  F  F23  1  0.863  0.844  0.137  1.0
  F  F24  1  0.373  0.619  0.943  1.0
  F  F25  1  0.873  0.381  0.557  1.0
  F  F26  1  0.627  0.381  0.057  1.0
  F  F27  1  0.127  0.619  0.443  1.0
[/CIF]
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