The material described by CaAl2F10 crystallizes in the monoclinic C2 space group. Ca(1) is bonded to one F(3), two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra and edges with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-33°. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, and  an edgeedge with one Ca(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 16-32°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Ca(1) and one Al(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAl2F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   7.264
_cell_angle_alpha   69.146
_cell_angle_beta   69.146
_cell_angle_gamma   71.723
_symmetry_Int_Tables_number   1
_cell_volume   190.981
_cell_formula_units_Z   1
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  0.540  0.460  0.000  1.0
  Al  Al1  1  0.016  0.969  0.752  1.0
  Al  Al2  1  0.031  0.984  0.248  1.0
  F  F3  1  0.144  0.279  0.627  1.0
  F  F4  1  0.721  0.856  0.373  1.0
  F  F5  1  0.802  0.750  0.878  1.0
  F  F6  1  0.250  0.198  0.122  1.0
  F  F7  1  0.944  0.056  0.000  1.0
  F  F8  1  0.063  0.937  0.500  1.0
  F  F9  1  0.753  0.277  0.704  1.0
  F  F10  1  0.723  0.247  0.296  1.0
  F  F11  1  0.314  0.757  0.782  1.0
  F  F12  1  0.243  0.686  0.218  1.0
[/CIF]
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The material described by CaAl2F10 crystallizes in the monoclinic C2 space group. Ca(1) is bonded to one F(3), two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Al(1)F6 octahedra and edges with two equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-33°. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, and  an edgeedge with one Ca(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 16-32°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Al(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Ca(1) and one Al(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAl2F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   7.264
_cell_angle_alpha   69.146
_cell_angle_beta   69.146
_cell_angle_gamma   71.723
_symmetry_Int_Tables_number   1
_cell_volume   190.981
_cell_formula_units_Z   1
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  0.540  0.460  0.000  1.0
  Al  Al1  1  0.016  0.969  0.752  1.0
  Al  Al2  1  0.031  0.984  0.248  1.0
  F  F3  1  0.144  0.279  0.627  1.0
  F  F4  1  0.721  0.856  0.373  1.0
  F  F5  1  0.802  0.750  0.878  1.0
  F  F6  1  0.250  0.198  0.122  1.0
  F  F7  1  0.944  0.056  0.000  1.0
  F  F8  1  0.063  0.937  0.500  1.0
  F  F9  1  0.753  0.277  0.704  1.0
  F  F10  1  0.723  0.247  0.296  1.0
  F  F11  1  0.314  0.757  0.782  1.0
  F  F12  1  0.243  0.686  0.218  1.0
[/CIF]
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