The structure described by Sr5CaAl2(O4F)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(3), and two equivalent F(1) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Al(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Ca(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ca(1), and one Al(1) atom. F(1) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Ca(1) atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF file [CIF]
data_Sr5CaAl2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   7.390
_cell_angle_alpha   62.362
_cell_angle_beta   62.362
_cell_angle_gamma   89.296
_symmetry_Int_Tables_number   1
_cell_volume   257.025
_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
  Sr  Sr0  1  0.252  0.248  0.500  1.0
  Sr  Sr1  1  0.752  0.748  0.500  1.0
  Sr  Sr2  1  0.165  0.335  0.000  1.0
  Sr  Sr3  1  0.668  0.169  0.000  1.0
  Sr  Sr4  1  0.331  0.832  0.000  1.0
  Ca  Ca5  1  0.825  0.675  0.000  1.0
  Al  Al6  1  0.751  0.249  0.500  1.0
  Al  Al7  1  0.251  0.749  0.500  1.0
  O  O8  1  0.210  0.996  0.294  1.0
  O  O9  1  0.501  0.707  0.292  1.0
  O  O10  1  0.992  0.496  0.294  1.0
  O  O11  1  0.710  0.213  0.294  1.0
  O  O12  1  0.793  0.999  0.708  1.0
  O  O13  1  0.504  0.290  0.706  1.0
  O  O14  1  0.004  0.508  0.706  1.0
  O  O15  1  0.287  0.790  0.706  1.0
  F  F16  1  0.507  0.504  0.000  1.0
  F  F17  1  0.996  0.993  0.000  1.0
[/CIF]
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The structure described by Sr5CaAl2(O4F)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(3), and two equivalent F(1) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms. Al(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Ca(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ca(1), and one Al(1) atom. F(1) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one Ca(1) atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF file [CIF]
data_Sr5CaAl2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   7.390
_cell_angle_alpha   62.362
_cell_angle_beta   62.362
_cell_angle_gamma   89.296
_symmetry_Int_Tables_number   1
_cell_volume   257.025
_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
  Sr  Sr0  1  0.252  0.248  0.500  1.0
  Sr  Sr1  1  0.752  0.748  0.500  1.0
  Sr  Sr2  1  0.165  0.335  0.000  1.0
  Sr  Sr3  1  0.668  0.169  0.000  1.0
  Sr  Sr4  1  0.331  0.832  0.000  1.0
  Ca  Ca5  1  0.825  0.675  0.000  1.0
  Al  Al6  1  0.751  0.249  0.500  1.0
  Al  Al7  1  0.251  0.749  0.500  1.0
  O  O8  1  0.210  0.996  0.294  1.0
  O  O9  1  0.501  0.707  0.292  1.0
  O  O10  1  0.992  0.496  0.294  1.0
  O  O11  1  0.710  0.213  0.294  1.0
  O  O12  1  0.793  0.999  0.708  1.0
  O  O13  1  0.504  0.290  0.706  1.0
  O  O14  1  0.004  0.508  0.706  1.0
  O  O15  1  0.287  0.790  0.706  1.0
  F  F16  1  0.507  0.504  0.000  1.0
  F  F17  1  0.996  0.993  0.000  1.0
[/CIF]
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