The material structure described by LiMn2P2HO8 crystallizes in the monoclinic P2_1 space group. Li(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 LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. 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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. 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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-51°. H(1) is bonded in a 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 distorted T-shaped geometry to one Li(1), one Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMn2P2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   8.715
_cell_length_c   7.771
_cell_angle_alpha   90.032
_cell_angle_beta   105.147
_cell_angle_gamma   89.988
_symmetry_Int_Tables_number   1
_cell_volume   331.916
_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  0.008  0.999  0.495  1.0
  Li  Li1  1  0.492  0.499  0.005  1.0
  Mn  Mn2  1  0.615  0.162  0.174  1.0
  Mn  Mn3  1  0.886  0.662  0.326  1.0
  Mn  Mn4  1  0.123  0.338  0.663  1.0
  Mn  Mn5  1  0.376  0.838  0.837  1.0
  P  P6  1  0.126  0.365  0.276  1.0
  P  P7  1  0.374  0.865  0.224  1.0
  P  P8  1  0.636  0.138  0.773  1.0
  P  P9  1  0.864  0.638  0.727  1.0
  H  H10  1  0.520  0.514  0.505  1.0
  H  H11  1  0.980  0.014  0.995  1.0
  O  O12  1  0.093  0.529  0.823  1.0
  O  O13  1  0.407  0.029  0.677  1.0
  O  O14  1  0.013  0.213  0.336  1.0
  O  O15  1  0.487  0.713  0.165  1.0
  O  O16  1  0.156  0.837  0.325  1.0
  O  O17  1  0.344  0.337  0.175  1.0
  O  O18  1  0.253  0.457  0.456  1.0
  O  O19  1  0.247  0.957  0.044  1.0
  O  O20  1  0.514  0.287  0.828  1.0
  O  O21  1  0.986  0.787  0.671  1.0
  O  O22  1  0.645  0.663  0.826  1.0
  O  O23  1  0.855  0.163  0.674  1.0
  O  O24  1  0.773  0.055  0.964  1.0
  O  O25  1  0.727  0.555  0.537  1.0
  O  O26  1  0.612  0.965  0.331  1.0
  O  O27  1  0.889  0.465  0.169  1.0
[/CIF]
.
The material structure described by LiMn2P2HO8 crystallizes in the monoclinic P2_1 space group. Li(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 LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. 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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. 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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-51°. H(1) is bonded in a 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 distorted T-shaped geometry to one Li(1), one Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMn2P2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   8.715
_cell_length_c   7.771
_cell_angle_alpha   90.032
_cell_angle_beta   105.147
_cell_angle_gamma   89.988
_symmetry_Int_Tables_number   1
_cell_volume   331.916
_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  0.008  0.999  0.495  1.0
  Li  Li1  1  0.492  0.499  0.005  1.0
  Mn  Mn2  1  0.615  0.162  0.174  1.0
  Mn  Mn3  1  0.886  0.662  0.326  1.0
  Mn  Mn4  1  0.123  0.338  0.663  1.0
  Mn  Mn5  1  0.376  0.838  0.837  1.0
  P  P6  1  0.126  0.365  0.276  1.0
  P  P7  1  0.374  0.865  0.224  1.0
  P  P8  1  0.636  0.138  0.773  1.0
  P  P9  1  0.864  0.638  0.727  1.0
  H  H10  1  0.520  0.514  0.505  1.0
  H  H11  1  0.980  0.014  0.995  1.0
  O  O12  1  0.093  0.529  0.823  1.0
  O  O13  1  0.407  0.029  0.677  1.0
  O  O14  1  0.013  0.213  0.336  1.0
  O  O15  1  0.487  0.713  0.165  1.0
  O  O16  1  0.156  0.837  0.325  1.0
  O  O17  1  0.344  0.337  0.175  1.0
  O  O18  1  0.253  0.457  0.456  1.0
  O  O19  1  0.247  0.957  0.044  1.0
  O  O20  1  0.514  0.287  0.828  1.0
  O  O21  1  0.986  0.787  0.671  1.0
  O  O22  1  0.645  0.663  0.826  1.0
  O  O23  1  0.855  0.163  0.674  1.0
  O  O24  1  0.773  0.055  0.964  1.0
  O  O25  1  0.727  0.555  0.537  1.0
  O  O26  1  0.612  0.965  0.331  1.0
  O  O27  1  0.889  0.465  0.169  1.0
[/CIF]
.