The material structure described by LiMnPO4(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent H(1) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent O(3) atoms. P(1) is bonded in a 2-coordinate geometry to one Mn(2), one H(1), one O(2), and one O(5) atom. H(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one O(3) and one O(4) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Mn(2) and one O(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one O(1), and one O(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.210
_cell_length_b   5.417
_cell_length_c   7.405
_cell_angle_alpha   110.438
_cell_angle_beta   104.206
_cell_angle_gamma   99.410
_symmetry_Int_Tables_number   1
_cell_volume   182.561
_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  0.427  0.779  0.825  1.0
  Li  Li1  1  0.573  0.221  0.175  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.080  0.392  0.237  1.0
  P  P5  1  0.920  0.608  0.763  1.0
  H  H6  1  0.316  0.612  0.325  1.0
  H  H7  1  0.684  0.388  0.675  1.0
  O  O8  1  0.421  0.211  0.738  1.0
  O  O9  1  0.886  0.400  0.386  1.0
  O  O10  1  0.042  0.013  0.655  1.0
  O  O11  1  0.552  0.662  0.077  1.0
  O  O12  1  0.983  0.514  0.128  1.0
  O  O13  1  0.017  0.486  0.872  1.0
  O  O14  1  0.448  0.338  0.923  1.0
  O  O15  1  0.958  0.987  0.345  1.0
  O  O16  1  0.114  0.600  0.614  1.0
  O  O17  1  0.579  0.789  0.262  1.0
[/CIF]
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The material structure described by LiMnPO4(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent H(1) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent O(3) atoms. P(1) is bonded in a 2-coordinate geometry to one Mn(2), one H(1), one O(2), and one O(5) atom. H(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one O(3) and one O(4) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Mn(2) and one O(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one O(1), and one O(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.210
_cell_length_b   5.417
_cell_length_c   7.405
_cell_angle_alpha   110.438
_cell_angle_beta   104.206
_cell_angle_gamma   99.410
_symmetry_Int_Tables_number   1
_cell_volume   182.561
_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  0.427  0.779  0.825  1.0
  Li  Li1  1  0.573  0.221  0.175  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.080  0.392  0.237  1.0
  P  P5  1  0.920  0.608  0.763  1.0
  H  H6  1  0.316  0.612  0.325  1.0
  H  H7  1  0.684  0.388  0.675  1.0
  O  O8  1  0.421  0.211  0.738  1.0
  O  O9  1  0.886  0.400  0.386  1.0
  O  O10  1  0.042  0.013  0.655  1.0
  O  O11  1  0.552  0.662  0.077  1.0
  O  O12  1  0.983  0.514  0.128  1.0
  O  O13  1  0.017  0.486  0.872  1.0
  O  O14  1  0.448  0.338  0.923  1.0
  O  O15  1  0.958  0.987  0.345  1.0
  O  O16  1  0.114  0.600  0.614  1.0
  O  O17  1  0.579  0.789  0.262  1.0
[/CIF]
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