The crystal structure described by LiBaAl3P2(HO7)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 9-coordinate geometry to two equivalent Al(2), one P(2), one O(4), one O(8), two equivalent O(6), and two equivalent O(9) atoms. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form distorted AlO6 octahedra that share  a cornercorner with one P(2)LiO4 tetrahedra and  a cornercorner with one P(1)O4 tetrahedra. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one Li(1), one O(2), one O(4), and two equivalent O(6) atoms to form distorted PLiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. There are ten 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 single-bond geometry to 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 3-coordinate geometry to one Li(1), one Ba(1), one Al(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one Al(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one H(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Al(1), one Al(2), and one O(9) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(10) atom. is represented by the CIF card [CIF]
data_BaLiAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.538
_cell_angle_alpha   62.824
_cell_angle_beta   117.176
_cell_angle_gamma   125.624
_symmetry_Int_Tables_number   1
_cell_volume   284.458
_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  0.007  0.993  0.007  1.0
  Li  Li1  1  0.788  0.212  0.411  1.0
  Al  Al2  1  0.003  0.997  0.508  1.0
  Al  Al3  1  0.474  0.983  0.511  1.0
  Al  Al4  1  0.017  0.526  0.511  1.0
  P  P5  1  0.272  0.728  0.878  1.0
  P  P6  1  0.722  0.278  0.106  1.0
  H  H7  1  0.313  0.687  0.331  1.0
  H  H8  1  0.692  0.308  0.667  1.0
  O  O9  1  0.336  0.664  0.108  1.0
  O  O10  1  0.661  0.339  0.877  1.0
  O  O11  1  0.132  0.868  0.775  1.0
  O  O12  1  0.865  0.135  0.230  1.0
  O  O13  1  0.120  0.510  0.785  1.0
  O  O14  1  0.490  0.880  0.785  1.0
  O  O15  1  0.508  0.123  0.210  1.0
  O  O16  1  0.877  0.492  0.210  1.0
  O  O17  1  0.304  0.696  0.456  1.0
  O  O18  1  0.699  0.301  0.540  1.0
  O  O19  1  0.796  0.967  0.613  1.0
  O  O20  1  0.033  0.204  0.613  1.0
  O  O21  1  0.977  0.793  0.403  1.0
  O  O22  1  0.207  0.023  0.403  1.0
[/CIF]
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The crystal structure described by LiBaAl3P2(HO7)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 9-coordinate geometry to two equivalent Al(2), one P(2), one O(4), one O(8), two equivalent O(6), and two equivalent O(9) atoms. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(3), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form distorted AlO6 octahedra that share  a cornercorner with one P(2)LiO4 tetrahedra and  a cornercorner with one P(1)O4 tetrahedra. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one Li(1), one O(2), one O(4), and two equivalent O(6) atoms to form distorted PLiO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. There are ten 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 single-bond geometry to 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 3-coordinate geometry to one Li(1), one Ba(1), one Al(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one Al(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Al(2) and one H(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Al(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Al(1), one Al(2), and one O(9) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(10) atom. is represented by the CIF card [CIF]
data_BaLiAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.538
_cell_angle_alpha   62.824
_cell_angle_beta   117.176
_cell_angle_gamma   125.624
_symmetry_Int_Tables_number   1
_cell_volume   284.458
_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  0.007  0.993  0.007  1.0
  Li  Li1  1  0.788  0.212  0.411  1.0
  Al  Al2  1  0.003  0.997  0.508  1.0
  Al  Al3  1  0.474  0.983  0.511  1.0
  Al  Al4  1  0.017  0.526  0.511  1.0
  P  P5  1  0.272  0.728  0.878  1.0
  P  P6  1  0.722  0.278  0.106  1.0
  H  H7  1  0.313  0.687  0.331  1.0
  H  H8  1  0.692  0.308  0.667  1.0
  O  O9  1  0.336  0.664  0.108  1.0
  O  O10  1  0.661  0.339  0.877  1.0
  O  O11  1  0.132  0.868  0.775  1.0
  O  O12  1  0.865  0.135  0.230  1.0
  O  O13  1  0.120  0.510  0.785  1.0
  O  O14  1  0.490  0.880  0.785  1.0
  O  O15  1  0.508  0.123  0.210  1.0
  O  O16  1  0.877  0.492  0.210  1.0
  O  O17  1  0.304  0.696  0.456  1.0
  O  O18  1  0.699  0.301  0.540  1.0
  O  O19  1  0.796  0.967  0.613  1.0
  O  O20  1  0.033  0.204  0.613  1.0
  O  O21  1  0.977  0.793  0.403  1.0
  O  O22  1  0.207  0.023  0.403  1.0
[/CIF]
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