The material structure described by LiMnP2H5O9 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. Mn(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) and one O(8) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one P(2), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one P(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one H(4) atom. is represented by the CIF card [CIF]
data_LiMnP2H5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.680
_cell_length_b   7.700
_cell_length_c   7.817
_cell_angle_alpha   115.257
_cell_angle_beta   84.043
_cell_angle_gamma   107.589
_symmetry_Int_Tables_number   1
_cell_volume   398.378
_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
  Li  Li0  1  0.849  0.781  0.772  1.0
  Li  Li1  1  0.151  0.219  0.228  1.0
  Mn  Mn2  1  0.739  0.225  0.961  1.0
  Mn  Mn3  1  0.261  0.775  0.039  1.0
  P  P4  1  0.913  0.683  0.270  1.0
  P  P5  1  0.634  0.041  0.257  1.0
  P  P6  1  0.366  0.959  0.743  1.0
  P  P7  1  0.087  0.317  0.730  1.0
  H  H8  1  0.862  0.295  0.572  1.0
  H  H9  1  0.798  0.926  0.455  1.0
  H  H10  1  0.566  0.344  0.722  1.0
  H  H11  1  0.538  0.302  0.452  1.0
  H  H12  1  0.468  0.495  0.730  1.0
  H  H13  1  0.532  0.505  0.270  1.0
  H  H14  1  0.462  0.698  0.548  1.0
  H  H15  1  0.434  0.656  0.278  1.0
  H  H16  1  0.202  0.074  0.545  1.0
  H  H17  1  0.138  0.705  0.428  1.0
  O  O18  1  0.977  0.181  0.824  1.0
  O  O19  1  0.957  0.411  0.671  1.0
  O  O20  1  0.747  0.090  0.432  1.0
  O  O21  1  0.757  0.048  0.089  1.0
  O  O22  1  0.757  0.512  0.145  1.0
  O  O23  1  0.835  0.810  0.463  1.0
  O  O24  1  0.513  0.163  0.804  1.0
  O  O25  1  0.579  0.452  0.677  1.0
  O  O26  1  0.529  0.208  0.311  1.0
  O  O27  1  0.471  0.792  0.689  1.0
  O  O28  1  0.421  0.548  0.323  1.0
  O  O29  1  0.487  0.837  0.196  1.0
  O  O30  1  0.165  0.190  0.537  1.0
  O  O31  1  0.243  0.488  0.855  1.0
  O  O32  1  0.243  0.952  0.911  1.0
  O  O33  1  0.253  0.910  0.568  1.0
  O  O34  1  0.043  0.589  0.329  1.0
  O  O35  1  0.023  0.819  0.176  1.0
[/CIF]
.
The material structure described by LiMnP2H5O9 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. Mn(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) and one O(8) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one P(2), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1), one P(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one H(4) atom. is represented by the CIF card [CIF]
data_LiMnP2H5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.680
_cell_length_b   7.700
_cell_length_c   7.817
_cell_angle_alpha   115.257
_cell_angle_beta   84.043
_cell_angle_gamma   107.589
_symmetry_Int_Tables_number   1
_cell_volume   398.378
_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
  Li  Li0  1  0.849  0.781  0.772  1.0
  Li  Li1  1  0.151  0.219  0.228  1.0
  Mn  Mn2  1  0.739  0.225  0.961  1.0
  Mn  Mn3  1  0.261  0.775  0.039  1.0
  P  P4  1  0.913  0.683  0.270  1.0
  P  P5  1  0.634  0.041  0.257  1.0
  P  P6  1  0.366  0.959  0.743  1.0
  P  P7  1  0.087  0.317  0.730  1.0
  H  H8  1  0.862  0.295  0.572  1.0
  H  H9  1  0.798  0.926  0.455  1.0
  H  H10  1  0.566  0.344  0.722  1.0
  H  H11  1  0.538  0.302  0.452  1.0
  H  H12  1  0.468  0.495  0.730  1.0
  H  H13  1  0.532  0.505  0.270  1.0
  H  H14  1  0.462  0.698  0.548  1.0
  H  H15  1  0.434  0.656  0.278  1.0
  H  H16  1  0.202  0.074  0.545  1.0
  H  H17  1  0.138  0.705  0.428  1.0
  O  O18  1  0.977  0.181  0.824  1.0
  O  O19  1  0.957  0.411  0.671  1.0
  O  O20  1  0.747  0.090  0.432  1.0
  O  O21  1  0.757  0.048  0.089  1.0
  O  O22  1  0.757  0.512  0.145  1.0
  O  O23  1  0.835  0.810  0.463  1.0
  O  O24  1  0.513  0.163  0.804  1.0
  O  O25  1  0.579  0.452  0.677  1.0
  O  O26  1  0.529  0.208  0.311  1.0
  O  O27  1  0.471  0.792  0.689  1.0
  O  O28  1  0.421  0.548  0.323  1.0
  O  O29  1  0.487  0.837  0.196  1.0
  O  O30  1  0.165  0.190  0.537  1.0
  O  O31  1  0.243  0.488  0.855  1.0
  O  O32  1  0.243  0.952  0.911  1.0
  O  O33  1  0.253  0.910  0.568  1.0
  O  O34  1  0.043  0.589  0.329  1.0
  O  O35  1  0.023  0.819  0.176  1.0
[/CIF]
.