The material structure described by Li3MnP2HO8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(8) atom. Mn(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. 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(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. H(1) is bonded in a linear geometry to one O(3) and one O(4) 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(1) 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(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), 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(3), one P(2), 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(3), one Mn(1), and one P(1) 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 to one Li(1), one Li(2), one Mn(1), and one P(2) atom to form distorted corner-sharing OLi2MnP tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   5.122
_cell_length_c   6.290
_cell_angle_alpha   90.411
_cell_angle_beta   90.780
_cell_angle_gamma   113.834
_symmetry_Int_Tables_number   1
_cell_volume   150.706
_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
  H  H0  1  0.501  0.001  0.500  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.753  0.379  0.240  1.0
  Li  Li3  1  0.247  0.621  0.759  1.0
  Mn  Mn4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.749  0.247  0.943  1.0
  O  O6  1  0.251  0.753  0.057  1.0
  O  O7  1  0.703  0.221  0.540  1.0
  O  O8  1  0.297  0.779  0.459  1.0
  O  O9  1  0.796  0.686  0.736  1.0
  O  O10  1  0.204  0.314  0.263  1.0
  O  O11  1  0.692  0.737  0.243  1.0
  O  O12  1  0.308  0.263  0.757  1.0
  P  P13  1  0.637  0.358  0.751  1.0
  P  P14  1  0.362  0.642  0.250  1.0
[/CIF]
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The material structure described by Li3MnP2HO8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(8) atom. Mn(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. 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(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. H(1) is bonded in a linear geometry to one O(3) and one O(4) 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(1) 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(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), 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(3), one P(2), 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(3), one Mn(1), and one P(1) 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 to one Li(1), one Li(2), one Mn(1), and one P(2) atom to form distorted corner-sharing OLi2MnP tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   5.122
_cell_length_c   6.290
_cell_angle_alpha   90.411
_cell_angle_beta   90.780
_cell_angle_gamma   113.834
_symmetry_Int_Tables_number   1
_cell_volume   150.706
_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
  H  H0  1  0.501  0.001  0.500  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.753  0.379  0.240  1.0
  Li  Li3  1  0.247  0.621  0.759  1.0
  Mn  Mn4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.749  0.247  0.943  1.0
  O  O6  1  0.251  0.753  0.057  1.0
  O  O7  1  0.703  0.221  0.540  1.0
  O  O8  1  0.297  0.779  0.459  1.0
  O  O9  1  0.796  0.686  0.736  1.0
  O  O10  1  0.204  0.314  0.263  1.0
  O  O11  1  0.692  0.737  0.243  1.0
  O  O12  1  0.308  0.263  0.757  1.0
  P  P13  1  0.637  0.358  0.751  1.0
  P  P14  1  0.362  0.642  0.250  1.0
[/CIF]
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