The compound described by Ca2AlH2OF7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Al site, Al(2) is bonded in an octahedral geometry to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a water-like geometry to two equivalent Ca(2), one H(1), and one H(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlH2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.934
_cell_length_c   9.398
_cell_angle_alpha   78.617
_cell_angle_beta   77.554
_cell_angle_gamma   73.149
_symmetry_Int_Tables_number   1
_cell_volume   305.198
_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  0.416  0.416  0.355  1.0
  Ca  Ca1  1  0.584  0.584  0.645  1.0
  Ca  Ca2  1  0.842  0.843  0.207  1.0
  Ca  Ca3  1  0.158  0.157  0.793  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.059  0.251  0.109  1.0
  H  H7  1  0.941  0.749  0.891  1.0
  H  H8  1  0.276  0.034  0.112  1.0
  H  H9  1  0.724  0.966  0.888  1.0
  O  O10  1  0.119  0.091  0.080  1.0
  O  O11  1  0.881  0.909  0.920  1.0
  F  F12  1  0.592  0.645  0.124  1.0
  F  F13  1  0.408  0.355  0.876  1.0
  F  F14  1  0.197  0.560  0.114  1.0
  F  F15  1  0.803  0.440  0.886  1.0
  F  F16  1  0.576  0.219  0.127  1.0
  F  F17  1  0.424  0.781  0.873  1.0
  F  F18  1  0.176  0.177  0.372  1.0
  F  F19  1  0.824  0.823  0.628  1.0
  F  F20  1  0.759  0.112  0.386  1.0
  F  F21  1  0.241  0.888  0.614  1.0
  F  F22  1  0.116  0.761  0.381  1.0
  F  F23  1  0.884  0.239  0.619  1.0
  F  F24  1  0.649  0.636  0.397  1.0
  F  F25  1  0.351  0.364  0.603  1.0
[/CIF]
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The compound described by Ca2AlH2OF7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), and two equivalent F(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Al site, Al(2) is bonded in an octahedral geometry to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a water-like geometry to two equivalent Ca(2), one H(1), and one H(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Al(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlH2OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.934
_cell_length_c   9.398
_cell_angle_alpha   78.617
_cell_angle_beta   77.554
_cell_angle_gamma   73.149
_symmetry_Int_Tables_number   1
_cell_volume   305.198
_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  0.416  0.416  0.355  1.0
  Ca  Ca1  1  0.584  0.584  0.645  1.0
  Ca  Ca2  1  0.842  0.843  0.207  1.0
  Ca  Ca3  1  0.158  0.157  0.793  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.059  0.251  0.109  1.0
  H  H7  1  0.941  0.749  0.891  1.0
  H  H8  1  0.276  0.034  0.112  1.0
  H  H9  1  0.724  0.966  0.888  1.0
  O  O10  1  0.119  0.091  0.080  1.0
  O  O11  1  0.881  0.909  0.920  1.0
  F  F12  1  0.592  0.645  0.124  1.0
  F  F13  1  0.408  0.355  0.876  1.0
  F  F14  1  0.197  0.560  0.114  1.0
  F  F15  1  0.803  0.440  0.886  1.0
  F  F16  1  0.576  0.219  0.127  1.0
  F  F17  1  0.424  0.781  0.873  1.0
  F  F18  1  0.176  0.177  0.372  1.0
  F  F19  1  0.824  0.823  0.628  1.0
  F  F20  1  0.759  0.112  0.386  1.0
  F  F21  1  0.241  0.888  0.614  1.0
  F  F22  1  0.116  0.761  0.381  1.0
  F  F23  1  0.884  0.239  0.619  1.0
  F  F24  1  0.649  0.636  0.397  1.0
  F  F25  1  0.351  0.364  0.603  1.0
[/CIF]
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