The material described by LiMnPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. P(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. H(1) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.855
_cell_length_b   5.653
_cell_length_c   8.357
_cell_angle_alpha   89.996
_cell_angle_beta   90.004
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   229.363
_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  0.485  0.000  0.567  1.0
  Li  Li1  1  0.985  0.500  0.433  1.0
  Mn  Mn2  1  0.123  0.500  0.020  1.0
  Mn  Mn3  1  0.623  0.000  0.980  1.0
  P  P4  1  0.193  1.000  0.223  1.0
  P  P5  1  0.693  0.500  0.777  1.0
  H  H6  1  0.165  0.138  0.786  1.0
  H  H7  1  0.664  0.362  0.214  1.0
  H  H8  1  0.664  0.638  0.214  1.0
  H  H9  1  0.165  0.862  0.786  1.0
  O  O10  1  0.239  1.000  0.404  1.0
  O  O11  1  0.739  0.500  0.596  1.0
  O  O12  1  0.885  0.000  0.183  1.0
  O  O13  1  0.385  0.500  0.817  1.0
  O  O14  1  0.290  1.000  0.774  1.0
  O  O15  1  0.789  0.500  0.226  1.0
  O  O16  1  0.338  0.220  0.141  1.0
  O  O17  1  0.838  0.280  0.859  1.0
  O  O18  1  0.838  0.720  0.859  1.0
  O  O19  1  0.338  0.780  0.141  1.0
[/CIF]
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The material described by LiMnPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. P(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. H(1) is bonded in a single-bond geometry to one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), and two equivalent H(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.855
_cell_length_b   5.653
_cell_length_c   8.357
_cell_angle_alpha   89.996
_cell_angle_beta   90.004
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   229.363
_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  0.485  0.000  0.567  1.0
  Li  Li1  1  0.985  0.500  0.433  1.0
  Mn  Mn2  1  0.123  0.500  0.020  1.0
  Mn  Mn3  1  0.623  0.000  0.980  1.0
  P  P4  1  0.193  1.000  0.223  1.0
  P  P5  1  0.693  0.500  0.777  1.0
  H  H6  1  0.165  0.138  0.786  1.0
  H  H7  1  0.664  0.362  0.214  1.0
  H  H8  1  0.664  0.638  0.214  1.0
  H  H9  1  0.165  0.862  0.786  1.0
  O  O10  1  0.239  1.000  0.404  1.0
  O  O11  1  0.739  0.500  0.596  1.0
  O  O12  1  0.885  0.000  0.183  1.0
  O  O13  1  0.385  0.500  0.817  1.0
  O  O14  1  0.290  1.000  0.774  1.0
  O  O15  1  0.789  0.500  0.226  1.0
  O  O16  1  0.338  0.220  0.141  1.0
  O  O17  1  0.838  0.280  0.859  1.0
  O  O18  1  0.838  0.720  0.859  1.0
  O  O19  1  0.338  0.780  0.141  1.0
[/CIF]
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