The material described by Li3MnP2HO8 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 78°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-58°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. H(1) is bonded in a distorted linear geometry to one O(4) and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3MnP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.423
_cell_length_b   4.960
_cell_length_c   7.770
_cell_angle_alpha   76.298
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.400
_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  0.794  0.081  0.684  1.0
  Li  Li1  1  0.640  0.135  0.388  1.0
  Li  Li2  1  0.140  0.865  0.612  1.0
  Li  Li3  1  0.294  0.919  0.316  1.0
  Li  Li4  1  0.847  0.610  0.944  1.0
  Li  Li5  1  0.347  0.390  0.056  1.0
  Mn  Mn6  1  0.497  0.750  0.748  1.0
  Mn  Mn7  1  0.997  0.250  0.252  1.0
  P  P8  1  0.643  0.116  0.026  1.0
  P  P9  1  0.143  0.884  0.974  1.0
  P  P10  1  0.858  0.623  0.529  1.0
  P  P11  1  0.358  0.377  0.471  1.0
  H  H12  1  0.500  0.703  0.242  1.0
  H  H13  1  1.000  0.297  0.758  1.0
  O  O14  1  0.481  0.174  0.573  1.0
  O  O15  1  0.795  0.241  0.086  1.0
  O  O16  1  0.185  0.086  0.094  1.0
  O  O17  1  0.554  0.960  0.200  1.0
  O  O18  1  0.981  0.826  0.427  1.0
  O  O19  1  0.708  0.782  0.565  1.0
  O  O20  1  0.054  0.040  0.800  1.0
  O  O21  1  0.685  0.914  0.906  1.0
  O  O22  1  0.322  0.627  0.553  1.0
  O  O23  1  0.928  0.494  0.723  1.0
  O  O24  1  0.295  0.759  0.914  1.0
  O  O25  1  0.034  0.651  0.077  1.0
  O  O26  1  0.428  0.506  0.277  1.0
  O  O27  1  0.822  0.373  0.447  1.0
  O  O28  1  0.208  0.218  0.435  1.0
  O  O29  1  0.534  0.349  0.923  1.0
[/CIF]
.
The material described by Li3MnP2HO8 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 78°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-58°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. H(1) is bonded in a distorted linear geometry to one O(4) and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3MnP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.423
_cell_length_b   4.960
_cell_length_c   7.770
_cell_angle_alpha   76.298
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.400
_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  0.794  0.081  0.684  1.0
  Li  Li1  1  0.640  0.135  0.388  1.0
  Li  Li2  1  0.140  0.865  0.612  1.0
  Li  Li3  1  0.294  0.919  0.316  1.0
  Li  Li4  1  0.847  0.610  0.944  1.0
  Li  Li5  1  0.347  0.390  0.056  1.0
  Mn  Mn6  1  0.497  0.750  0.748  1.0
  Mn  Mn7  1  0.997  0.250  0.252  1.0
  P  P8  1  0.643  0.116  0.026  1.0
  P  P9  1  0.143  0.884  0.974  1.0
  P  P10  1  0.858  0.623  0.529  1.0
  P  P11  1  0.358  0.377  0.471  1.0
  H  H12  1  0.500  0.703  0.242  1.0
  H  H13  1  1.000  0.297  0.758  1.0
  O  O14  1  0.481  0.174  0.573  1.0
  O  O15  1  0.795  0.241  0.086  1.0
  O  O16  1  0.185  0.086  0.094  1.0
  O  O17  1  0.554  0.960  0.200  1.0
  O  O18  1  0.981  0.826  0.427  1.0
  O  O19  1  0.708  0.782  0.565  1.0
  O  O20  1  0.054  0.040  0.800  1.0
  O  O21  1  0.685  0.914  0.906  1.0
  O  O22  1  0.322  0.627  0.553  1.0
  O  O23  1  0.928  0.494  0.723  1.0
  O  O24  1  0.295  0.759  0.914  1.0
  O  O25  1  0.034  0.651  0.077  1.0
  O  O26  1  0.428  0.506  0.277  1.0
  O  O27  1  0.822  0.373  0.447  1.0
  O  O28  1  0.208  0.218  0.435  1.0
  O  O29  1  0.534  0.349  0.923  1.0
[/CIF]
.