The material described by LiBaAl3P2(HO7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(9) atom. Ba(1) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(6), one O(7), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are fourteen 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 bent 120 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one 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(1), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Ba(1), one Al(3), and one P(1) atom to form distorted OBaLiAlP trigonal pyramids that share  a cornercorner with one O(6)BaLiAlP trigonal pyramid,  an edgeedge with one O(9)LiAl2H tetrahedra, and  an edgeedge with one O(6)BaLiAlP trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ba(1), one Al(2), and one P(1) atom to form distorted OBaLiAlP trigonal pyramids that share  a cornercorner with one O(5)BaLiAlP trigonal pyramid,  an edgeedge with one O(9)LiAl2H tetrahedra, and  an edgeedge with one O(5)BaLiAlP trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Al(2), one Al(3), and one H(1) atom to form distorted edge-sharing OLiAl2H tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(2), one Al(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one Al(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one Al(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one O(14) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(13) atom. is represented by the CIF file [CIF]
data_BaLiAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.160
_cell_length_b   7.159
_cell_length_c   7.633
_cell_angle_alpha   61.528
_cell_angle_beta   118.548
_cell_angle_gamma   124.968
_symmetry_Int_Tables_number   1
_cell_volume   270.229
_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  0.996  0.992  1.0
  Li  Li1  1  0.456  0.535  0.758  1.0
  Al  Al2  1  0.996  0.995  0.483  1.0
  Al  Al3  1  0.501  0.001  0.489  1.0
  Al  Al4  1  0.993  0.493  0.487  1.0
  P  P5  1  0.280  0.712  0.864  1.0
  P  P6  1  0.715  0.276  0.121  1.0
  H  H7  1  0.329  0.666  0.342  1.0
  H  H8  1  0.676  0.321  0.645  1.0
  O  O9  1  0.348  0.642  0.096  1.0
  O  O10  1  0.630  0.357  0.885  1.0
  O  O11  1  0.134  0.856  0.757  1.0
  O  O12  1  0.857  0.132  0.206  1.0
  O  O13  1  0.136  0.489  0.774  1.0
  O  O14  1  0.505  0.859  0.775  1.0
  O  O15  1  0.495  0.117  0.211  1.0
  O  O16  1  0.876  0.497  0.209  1.0
  O  O17  1  0.320  0.674  0.463  1.0
  O  O18  1  0.688  0.307  0.529  1.0
  O  O19  1  0.789  0.971  0.584  1.0
  O  O20  1  0.023  0.205  0.583  1.0
  O  O21  1  0.977  0.784  0.392  1.0
  O  O22  1  0.210  0.017  0.393  1.0
[/CIF]
.
The material described by LiBaAl3P2(HO7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(9) atom. Ba(1) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(6), one O(7), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are fourteen 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 bent 120 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one 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(1), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Ba(1), one Al(3), and one P(1) atom to form distorted OBaLiAlP trigonal pyramids that share  a cornercorner with one O(6)BaLiAlP trigonal pyramid,  an edgeedge with one O(9)LiAl2H tetrahedra, and  an edgeedge with one O(6)BaLiAlP trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ba(1), one Al(2), and one P(1) atom to form distorted OBaLiAlP trigonal pyramids that share  a cornercorner with one O(5)BaLiAlP trigonal pyramid,  an edgeedge with one O(9)LiAl2H tetrahedra, and  an edgeedge with one O(5)BaLiAlP trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Al(2), one Al(3), and one H(1) atom to form distorted edge-sharing OLiAl2H tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(2), one Al(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one Al(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one Al(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one O(14) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(13) atom. is represented by the CIF file [CIF]
data_BaLiAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.160
_cell_length_b   7.159
_cell_length_c   7.633
_cell_angle_alpha   61.528
_cell_angle_beta   118.548
_cell_angle_gamma   124.968
_symmetry_Int_Tables_number   1
_cell_volume   270.229
_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  0.996  0.992  1.0
  Li  Li1  1  0.456  0.535  0.758  1.0
  Al  Al2  1  0.996  0.995  0.483  1.0
  Al  Al3  1  0.501  0.001  0.489  1.0
  Al  Al4  1  0.993  0.493  0.487  1.0
  P  P5  1  0.280  0.712  0.864  1.0
  P  P6  1  0.715  0.276  0.121  1.0
  H  H7  1  0.329  0.666  0.342  1.0
  H  H8  1  0.676  0.321  0.645  1.0
  O  O9  1  0.348  0.642  0.096  1.0
  O  O10  1  0.630  0.357  0.885  1.0
  O  O11  1  0.134  0.856  0.757  1.0
  O  O12  1  0.857  0.132  0.206  1.0
  O  O13  1  0.136  0.489  0.774  1.0
  O  O14  1  0.505  0.859  0.775  1.0
  O  O15  1  0.495  0.117  0.211  1.0
  O  O16  1  0.876  0.497  0.209  1.0
  O  O17  1  0.320  0.674  0.463  1.0
  O  O18  1  0.688  0.307  0.529  1.0
  O  O19  1  0.789  0.971  0.584  1.0
  O  O20  1  0.023  0.205  0.583  1.0
  O  O21  1  0.977  0.784  0.392  1.0
  O  O22  1  0.210  0.017  0.393  1.0
[/CIF]
.