The material structure described by Ba4TiAl3P4(O5F)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(7), two equivalent O(9), one F(1), and one F(2) atom. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(9), two equivalent O(10), two equivalent O(8), one F(1), and one F(2) atom. Ti(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 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°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent F(2) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(3)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Al site, Al(2) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the third Al site, Al(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Al(2)O4F2 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O4F2 octahedra and corners with two equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Al(3), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ti(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ba(2), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ba(2), one Al(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Al(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4TiAl3P4(O5F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   7.066
_cell_length_c   12.900
_cell_angle_alpha   90.250
_cell_angle_beta   90.233
_cell_angle_gamma   101.994
_symmetry_Int_Tables_number   1
_cell_volume   469.315
_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
  Ba  Ba0  1  0.950  0.814  0.805  1.0
  Ba  Ba1  1  0.453  0.314  0.697  1.0
  Ba  Ba2  1  0.050  0.186  0.195  1.0
  Ba  Ba3  1  0.547  0.686  0.303  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.500  0.000  0.000  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.500  0.000  1.0
  P  P8  1  0.429  0.799  0.615  1.0
  P  P9  1  0.930  0.304  0.890  1.0
  P  P10  1  0.571  0.201  0.385  1.0
  P  P11  1  0.070  0.696  0.110  1.0
  O  O12  1  0.735  0.445  0.888  1.0
  O  O13  1  0.233  0.941  0.617  1.0
  O  O14  1  0.265  0.555  0.112  1.0
  O  O15  1  0.767  0.059  0.383  1.0
  O  O16  1  0.571  0.759  0.957  1.0
  O  O17  1  0.069  0.262  0.544  1.0
  O  O18  1  0.429  0.241  0.043  1.0
  O  O19  1  0.931  0.738  0.456  1.0
  O  O20  1  0.698  0.934  0.595  1.0
  O  O21  1  0.208  0.427  0.912  1.0
  O  O22  1  0.302  0.066  0.405  1.0
  O  O23  1  0.792  0.573  0.088  1.0
  O  O24  1  0.848  0.148  0.975  1.0
  O  O25  1  0.350  0.646  0.528  1.0
  O  O26  1  0.152  0.852  0.025  1.0
  O  O27  1  0.650  0.354  0.472  1.0
  O  O28  1  0.432  0.704  0.721  1.0
  O  O29  1  0.932  0.208  0.783  1.0
  O  O30  1  0.568  0.296  0.279  1.0
  O  O31  1  0.068  0.792  0.217  1.0
  F  F32  1  0.893  0.548  0.632  1.0
  F  F33  1  0.394  0.043  0.869  1.0
  F  F34  1  0.107  0.452  0.368  1.0
  F  F35  1  0.606  0.957  0.131  1.0
[/CIF]
.
The material structure described by Ba4TiAl3P4(O5F)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(7), two equivalent O(9), one F(1), and one F(2) atom. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(9), two equivalent O(10), two equivalent O(8), one F(1), and one F(2) atom. Ti(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 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°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent F(2) atoms to form AlO4F2 octahedra that share corners with two equivalent Al(3)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Al site, Al(2) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the third Al site, Al(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Al(2)O4F2 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O4F2 octahedra and corners with two equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Al(3), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ti(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ba(2), one Ti(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ba(2), one Al(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Al(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4TiAl3P4(O5F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   7.066
_cell_length_c   12.900
_cell_angle_alpha   90.250
_cell_angle_beta   90.233
_cell_angle_gamma   101.994
_symmetry_Int_Tables_number   1
_cell_volume   469.315
_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
  Ba  Ba0  1  0.950  0.814  0.805  1.0
  Ba  Ba1  1  0.453  0.314  0.697  1.0
  Ba  Ba2  1  0.050  0.186  0.195  1.0
  Ba  Ba3  1  0.547  0.686  0.303  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.500  0.000  0.000  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.500  0.000  1.0
  P  P8  1  0.429  0.799  0.615  1.0
  P  P9  1  0.930  0.304  0.890  1.0
  P  P10  1  0.571  0.201  0.385  1.0
  P  P11  1  0.070  0.696  0.110  1.0
  O  O12  1  0.735  0.445  0.888  1.0
  O  O13  1  0.233  0.941  0.617  1.0
  O  O14  1  0.265  0.555  0.112  1.0
  O  O15  1  0.767  0.059  0.383  1.0
  O  O16  1  0.571  0.759  0.957  1.0
  O  O17  1  0.069  0.262  0.544  1.0
  O  O18  1  0.429  0.241  0.043  1.0
  O  O19  1  0.931  0.738  0.456  1.0
  O  O20  1  0.698  0.934  0.595  1.0
  O  O21  1  0.208  0.427  0.912  1.0
  O  O22  1  0.302  0.066  0.405  1.0
  O  O23  1  0.792  0.573  0.088  1.0
  O  O24  1  0.848  0.148  0.975  1.0
  O  O25  1  0.350  0.646  0.528  1.0
  O  O26  1  0.152  0.852  0.025  1.0
  O  O27  1  0.650  0.354  0.472  1.0
  O  O28  1  0.432  0.704  0.721  1.0
  O  O29  1  0.932  0.208  0.783  1.0
  O  O30  1  0.568  0.296  0.279  1.0
  O  O31  1  0.068  0.792  0.217  1.0
  F  F32  1  0.893  0.548  0.632  1.0
  F  F33  1  0.394  0.043  0.869  1.0
  F  F34  1  0.107  0.452  0.368  1.0
  F  F35  1  0.606  0.957  0.131  1.0
[/CIF]
.