The material structure described by Al2PH3O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(5) atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Al(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Al(2), two equivalent Al(1), and one H(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one H(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Al2PH3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.782
_cell_length_b   7.782
_cell_length_c   5.161
_cell_angle_alpha   71.151
_cell_angle_beta   71.151
_cell_angle_gamma   62.965
_symmetry_Int_Tables_number   1
_cell_volume   257.645
_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
  Al  Al0  1  0.801  0.199  0.000  1.0
  Al  Al1  1  0.199  0.801  0.000  1.0
  Al  Al2  1  0.189  0.189  0.019  1.0
  Al  Al3  1  0.811  0.811  0.981  1.0
  P  P4  1  0.352  0.352  0.372  1.0
  P  P5  1  0.648  0.648  0.628  1.0
  H  H6  1  0.126  0.126  0.602  1.0
  H  H7  1  0.874  0.874  0.398  1.0
  H  H8  1  0.858  0.364  0.299  1.0
  H  H9  1  0.364  0.858  0.299  1.0
  H  H10  1  0.142  0.636  0.701  1.0
  H  H11  1  0.636  0.142  0.701  1.0
  O  O12  1  0.258  0.258  0.267  1.0
  O  O13  1  0.742  0.742  0.733  1.0
  O  O14  1  0.304  0.304  0.697  1.0
  O  O15  1  0.696  0.696  0.303  1.0
  O  O16  1  0.265  0.578  0.283  1.0
  O  O17  1  0.578  0.265  0.283  1.0
  O  O18  1  0.735  0.422  0.717  1.0
  O  O19  1  0.422  0.735  0.717  1.0
  O  O20  1  0.085  0.085  0.804  1.0
  O  O21  1  0.915  0.915  0.196  1.0
  O  O22  1  0.928  0.288  0.152  1.0
  O  O23  1  0.288  0.928  0.152  1.0
  O  O24  1  0.072  0.712  0.848  1.0
  O  O25  1  0.712  0.072  0.848  1.0
[/CIF]
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The material structure described by Al2PH3O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(5) atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Al(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Al(2), two equivalent Al(1), and one H(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(2), and one H(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Al2PH3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.782
_cell_length_b   7.782
_cell_length_c   5.161
_cell_angle_alpha   71.151
_cell_angle_beta   71.151
_cell_angle_gamma   62.965
_symmetry_Int_Tables_number   1
_cell_volume   257.645
_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
  Al  Al0  1  0.801  0.199  0.000  1.0
  Al  Al1  1  0.199  0.801  0.000  1.0
  Al  Al2  1  0.189  0.189  0.019  1.0
  Al  Al3  1  0.811  0.811  0.981  1.0
  P  P4  1  0.352  0.352  0.372  1.0
  P  P5  1  0.648  0.648  0.628  1.0
  H  H6  1  0.126  0.126  0.602  1.0
  H  H7  1  0.874  0.874  0.398  1.0
  H  H8  1  0.858  0.364  0.299  1.0
  H  H9  1  0.364  0.858  0.299  1.0
  H  H10  1  0.142  0.636  0.701  1.0
  H  H11  1  0.636  0.142  0.701  1.0
  O  O12  1  0.258  0.258  0.267  1.0
  O  O13  1  0.742  0.742  0.733  1.0
  O  O14  1  0.304  0.304  0.697  1.0
  O  O15  1  0.696  0.696  0.303  1.0
  O  O16  1  0.265  0.578  0.283  1.0
  O  O17  1  0.578  0.265  0.283  1.0
  O  O18  1  0.735  0.422  0.717  1.0
  O  O19  1  0.422  0.735  0.717  1.0
  O  O20  1  0.085  0.085  0.804  1.0
  O  O21  1  0.915  0.915  0.196  1.0
  O  O22  1  0.928  0.288  0.152  1.0
  O  O23  1  0.288  0.928  0.152  1.0
  O  O24  1  0.072  0.712  0.848  1.0
  O  O25  1  0.712  0.072  0.848  1.0
[/CIF]
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