The material structure described by Li3MnP2H2O9 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(7), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Mn(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-55°. 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(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second P site, P(2) is bonded to one O(2), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(3), one P(1), and one H(1) atom to form edge-sharing OLi2PH tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(7)LiMn2H tetrahedra and corners with two equivalent O(5)Li3P trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), two equivalent Mn(1), and one H(2) atom to form distorted OLiMn2H tetrahedra that share corners with two equivalent O(7)LiMn2H tetrahedra and  a cornercorner with one O(5)Li3P trigonal pyramid. is represented by the CIF card [CIF]
data_Li3MnP2H2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.053
_cell_length_b   8.053
_cell_length_c   6.823
_cell_angle_alpha   88.222
_cell_angle_beta   88.222
_cell_angle_gamma   51.831
_symmetry_Int_Tables_number   1
_cell_volume   347.705
_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  0.376  0.376  0.699  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.624  0.624  0.301  1.0
  Li  Li4  1  0.766  0.234  0.000  1.0
  Li  Li5  1  0.234  0.766  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.881  0.881  0.678  1.0
  P  P9  1  0.393  0.393  0.236  1.0
  P  P10  1  0.607  0.607  0.764  1.0
  P  P11  1  0.119  0.119  0.322  1.0
  H  H12  1  0.950  0.950  0.355  1.0
  H  H13  1  0.813  0.813  0.216  1.0
  H  H14  1  0.187  0.187  0.784  1.0
  H  H15  1  0.050  0.050  0.645  1.0
  O  O16  1  0.976  0.976  0.777  1.0
  O  O17  1  0.498  0.498  0.242  1.0
  O  O18  1  0.887  0.887  0.445  1.0
  O  O19  1  0.644  0.010  0.731  1.0
  O  O20  1  0.010  0.644  0.731  1.0
  O  O21  1  0.338  0.338  0.432  1.0
  O  O22  1  0.186  0.549  0.111  1.0
  O  O23  1  0.549  0.186  0.111  1.0
  O  O24  1  0.240  0.240  0.869  1.0
  O  O25  1  0.760  0.760  0.131  1.0
  O  O26  1  0.814  0.451  0.889  1.0
  O  O27  1  0.451  0.814  0.889  1.0
  O  O28  1  0.662  0.662  0.568  1.0
  O  O29  1  0.356  0.990  0.269  1.0
  O  O30  1  0.990  0.356  0.269  1.0
  O  O31  1  0.113  0.113  0.555  1.0
  O  O32  1  0.502  0.502  0.758  1.0
  O  O33  1  0.024  0.024  0.223  1.0
[/CIF]
.
The material structure described by Li3MnP2H2O9 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(7), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Mn(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-55°. 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(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second P site, P(2) is bonded to one O(2), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(3), one P(1), and one H(1) atom to form edge-sharing OLi2PH tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(7)LiMn2H tetrahedra and corners with two equivalent O(5)Li3P trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), two equivalent Mn(1), and one H(2) atom to form distorted OLiMn2H tetrahedra that share corners with two equivalent O(7)LiMn2H tetrahedra and  a cornercorner with one O(5)Li3P trigonal pyramid. is represented by the CIF card [CIF]
data_Li3MnP2H2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.053
_cell_length_b   8.053
_cell_length_c   6.823
_cell_angle_alpha   88.222
_cell_angle_beta   88.222
_cell_angle_gamma   51.831
_symmetry_Int_Tables_number   1
_cell_volume   347.705
_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  0.376  0.376  0.699  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.624  0.624  0.301  1.0
  Li  Li4  1  0.766  0.234  0.000  1.0
  Li  Li5  1  0.234  0.766  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.881  0.881  0.678  1.0
  P  P9  1  0.393  0.393  0.236  1.0
  P  P10  1  0.607  0.607  0.764  1.0
  P  P11  1  0.119  0.119  0.322  1.0
  H  H12  1  0.950  0.950  0.355  1.0
  H  H13  1  0.813  0.813  0.216  1.0
  H  H14  1  0.187  0.187  0.784  1.0
  H  H15  1  0.050  0.050  0.645  1.0
  O  O16  1  0.976  0.976  0.777  1.0
  O  O17  1  0.498  0.498  0.242  1.0
  O  O18  1  0.887  0.887  0.445  1.0
  O  O19  1  0.644  0.010  0.731  1.0
  O  O20  1  0.010  0.644  0.731  1.0
  O  O21  1  0.338  0.338  0.432  1.0
  O  O22  1  0.186  0.549  0.111  1.0
  O  O23  1  0.549  0.186  0.111  1.0
  O  O24  1  0.240  0.240  0.869  1.0
  O  O25  1  0.760  0.760  0.131  1.0
  O  O26  1  0.814  0.451  0.889  1.0
  O  O27  1  0.451  0.814  0.889  1.0
  O  O28  1  0.662  0.662  0.568  1.0
  O  O29  1  0.356  0.990  0.269  1.0
  O  O30  1  0.990  0.356  0.269  1.0
  O  O31  1  0.113  0.113  0.555  1.0
  O  O32  1  0.502  0.502  0.758  1.0
  O  O33  1  0.024  0.024  0.223  1.0
[/CIF]
.