The material structure described by BaAlPO5F crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), three equivalent O(5), and two equivalent F(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Al(2)O4F2 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. is represented by the CIF file [CIF]
data_BaAlPO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.905
_cell_length_b   5.205
_cell_length_c   7.880
_cell_angle_alpha   61.208
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   463.893
_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
  Ba  Ba0  1  0.702  0.363  0.186  1.0
  Ba  Ba1  1  0.298  0.637  0.814  1.0
  Ba  Ba2  1  0.202  0.637  0.314  1.0
  Ba  Ba3  1  0.798  0.363  0.686  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.000  0.000  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.890  0.872  0.196  1.0
  P  P9  1  0.110  0.128  0.804  1.0
  P  P10  1  0.390  0.128  0.304  1.0
  P  P11  1  0.610  0.872  0.696  1.0
  O  O12  1  0.912  0.718  0.072  1.0
  O  O13  1  0.088  0.282  0.928  1.0
  O  O14  1  0.412  0.282  0.428  1.0
  O  O15  1  0.588  0.718  0.572  1.0
  O  O16  1  0.543  0.684  0.240  1.0
  O  O17  1  0.457  0.316  0.760  1.0
  O  O18  1  0.043  0.316  0.260  1.0
  O  O19  1  0.957  0.684  0.740  1.0
  O  O20  1  0.387  0.789  0.445  1.0
  O  O21  1  0.613  0.211  0.555  1.0
  O  O22  1  0.887  0.211  0.055  1.0
  O  O23  1  0.113  0.789  0.945  1.0
  O  O24  1  0.975  0.798  0.353  1.0
  O  O25  1  0.025  0.202  0.647  1.0
  O  O26  1  0.475  0.202  0.147  1.0
  O  O27  1  0.525  0.798  0.853  1.0
  O  O28  1  0.783  0.773  0.290  1.0
  O  O29  1  0.217  0.227  0.710  1.0
  O  O30  1  0.283  0.227  0.210  1.0
  O  O31  1  0.717  0.773  0.790  1.0
  F  F32  1  0.367  0.858  0.039  1.0
  F  F33  1  0.633  0.142  0.961  1.0
  F  F34  1  0.867  0.142  0.461  1.0
  F  F35  1  0.133  0.858  0.539  1.0
[/CIF]
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The material structure described by BaAlPO5F crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), three equivalent O(5), and two equivalent F(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Al(2)O4F2 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. is represented by the CIF file [CIF]
data_BaAlPO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.905
_cell_length_b   5.205
_cell_length_c   7.880
_cell_angle_alpha   61.208
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   463.893
_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
  Ba  Ba0  1  0.702  0.363  0.186  1.0
  Ba  Ba1  1  0.298  0.637  0.814  1.0
  Ba  Ba2  1  0.202  0.637  0.314  1.0
  Ba  Ba3  1  0.798  0.363  0.686  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.000  0.000  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.890  0.872  0.196  1.0
  P  P9  1  0.110  0.128  0.804  1.0
  P  P10  1  0.390  0.128  0.304  1.0
  P  P11  1  0.610  0.872  0.696  1.0
  O  O12  1  0.912  0.718  0.072  1.0
  O  O13  1  0.088  0.282  0.928  1.0
  O  O14  1  0.412  0.282  0.428  1.0
  O  O15  1  0.588  0.718  0.572  1.0
  O  O16  1  0.543  0.684  0.240  1.0
  O  O17  1  0.457  0.316  0.760  1.0
  O  O18  1  0.043  0.316  0.260  1.0
  O  O19  1  0.957  0.684  0.740  1.0
  O  O20  1  0.387  0.789  0.445  1.0
  O  O21  1  0.613  0.211  0.555  1.0
  O  O22  1  0.887  0.211  0.055  1.0
  O  O23  1  0.113  0.789  0.945  1.0
  O  O24  1  0.975  0.798  0.353  1.0
  O  O25  1  0.025  0.202  0.647  1.0
  O  O26  1  0.475  0.202  0.147  1.0
  O  O27  1  0.525  0.798  0.853  1.0
  O  O28  1  0.783  0.773  0.290  1.0
  O  O29  1  0.217  0.227  0.710  1.0
  O  O30  1  0.283  0.227  0.210  1.0
  O  O31  1  0.717  0.773  0.790  1.0
  F  F32  1  0.367  0.858  0.039  1.0
  F  F33  1  0.633  0.142  0.961  1.0
  F  F34  1  0.867  0.142  0.461  1.0
  F  F35  1  0.133  0.858  0.539  1.0
[/CIF]
.