The material described by BaAl3P2(HO7)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form distorted AlO6 octahedra that share corners with four equivalent Al(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) 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 Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one H(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(5) atom. is represented by the CIF file [CIF]
data_BaAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   7.529
_cell_angle_alpha   61.189
_cell_angle_beta   61.189
_cell_angle_gamma   53.805
_symmetry_Int_Tables_number   1
_cell_volume   265.375
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  P  P4  1  0.719  0.719  0.879  1.0
  P  P5  1  0.281  0.281  0.121  1.0
  H  H6  1  0.672  0.672  0.353  1.0
  H  H7  1  0.328  0.328  0.647  1.0
  O  O8  1  0.645  0.645  0.119  1.0
  O  O9  1  0.355  0.355  0.881  1.0
  O  O10  1  0.862  0.862  0.782  1.0
  O  O11  1  0.138  0.138  0.218  1.0
  O  O12  1  0.877  0.496  0.791  1.0
  O  O13  1  0.496  0.877  0.791  1.0
  O  O14  1  0.504  0.123  0.209  1.0
  O  O15  1  0.123  0.504  0.209  1.0
  O  O16  1  0.689  0.689  0.467  1.0
  O  O17  1  0.311  0.311  0.533  1.0
  O  O18  1  0.212  0.975  0.593  1.0
  O  O19  1  0.975  0.212  0.593  1.0
  O  O20  1  0.025  0.788  0.407  1.0
  O  O21  1  0.788  0.025  0.407  1.0
[/CIF]
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The material described by BaAl3P2(HO7)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form distorted AlO6 octahedra that share corners with four equivalent Al(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second Al site, Al(2) 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 Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one H(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(5) atom. is represented by the CIF file [CIF]
data_BaAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   7.529
_cell_angle_alpha   61.189
_cell_angle_beta   61.189
_cell_angle_gamma   53.805
_symmetry_Int_Tables_number   1
_cell_volume   265.375
_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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.500  0.000  0.500  1.0
  Al  Al3  1  0.000  0.500  0.500  1.0
  P  P4  1  0.719  0.719  0.879  1.0
  P  P5  1  0.281  0.281  0.121  1.0
  H  H6  1  0.672  0.672  0.353  1.0
  H  H7  1  0.328  0.328  0.647  1.0
  O  O8  1  0.645  0.645  0.119  1.0
  O  O9  1  0.355  0.355  0.881  1.0
  O  O10  1  0.862  0.862  0.782  1.0
  O  O11  1  0.138  0.138  0.218  1.0
  O  O12  1  0.877  0.496  0.791  1.0
  O  O13  1  0.496  0.877  0.791  1.0
  O  O14  1  0.504  0.123  0.209  1.0
  O  O15  1  0.123  0.504  0.209  1.0
  O  O16  1  0.689  0.689  0.467  1.0
  O  O17  1  0.311  0.311  0.533  1.0
  O  O18  1  0.212  0.975  0.593  1.0
  O  O19  1  0.975  0.212  0.593  1.0
  O  O20  1  0.025  0.788  0.407  1.0
  O  O21  1  0.788  0.025  0.407  1.0
[/CIF]
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