The compound described by LiMnPO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. 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 distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.816
_cell_length_b   7.013
_cell_length_c   7.166
_cell_angle_alpha   60.862
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.063
_cell_formula_units_Z   4
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  0.561  0.282  0.252  1.0
  Li  Li1  1  0.939  0.782  0.252  1.0
  Li  Li2  1  0.061  0.218  0.748  1.0
  Li  Li3  1  0.439  0.718  0.748  1.0
  Mn  Mn4  1  0.248  0.500  0.250  1.0
  Mn  Mn5  1  0.252  1.000  0.250  1.0
  Mn  Mn6  1  0.748  0.000  0.750  1.0
  Mn  Mn7  1  0.752  0.500  0.750  1.0
  P  P8  1  0.605  0.749  0.250  1.0
  P  P9  1  0.105  0.751  0.750  1.0
  P  P10  1  0.895  0.249  0.250  1.0
  P  P11  1  0.395  0.251  0.750  1.0
  O  O12  1  0.324  0.251  0.249  1.0
  O  O13  1  0.006  0.425  0.261  1.0
  O  O14  1  0.736  0.847  0.063  1.0
  O  O15  1  0.763  0.152  0.437  1.0
  O  O16  1  0.495  0.569  0.242  1.0
  O  O17  1  0.176  0.751  0.249  1.0
  O  O18  1  0.494  0.925  0.261  1.0
  O  O19  1  0.764  0.347  0.063  1.0
  O  O20  1  0.995  0.931  0.758  1.0
  O  O21  1  0.263  0.348  0.563  1.0
  O  O22  1  0.737  0.652  0.437  1.0
  O  O23  1  0.005  0.069  0.242  1.0
  O  O24  1  0.236  0.653  0.937  1.0
  O  O25  1  0.506  0.075  0.739  1.0
  O  O26  1  0.824  0.249  0.751  1.0
  O  O27  1  0.505  0.431  0.758  1.0
  O  O28  1  0.237  0.848  0.563  1.0
  O  O29  1  0.264  0.153  0.937  1.0
  O  O30  1  0.994  0.575  0.739  1.0
  O  O31  1  0.676  0.749  0.751  1.0
[/CIF]
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The compound described by LiMnPO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. 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 distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.816
_cell_length_b   7.013
_cell_length_c   7.166
_cell_angle_alpha   60.862
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.063
_cell_formula_units_Z   4
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  0.561  0.282  0.252  1.0
  Li  Li1  1  0.939  0.782  0.252  1.0
  Li  Li2  1  0.061  0.218  0.748  1.0
  Li  Li3  1  0.439  0.718  0.748  1.0
  Mn  Mn4  1  0.248  0.500  0.250  1.0
  Mn  Mn5  1  0.252  1.000  0.250  1.0
  Mn  Mn6  1  0.748  0.000  0.750  1.0
  Mn  Mn7  1  0.752  0.500  0.750  1.0
  P  P8  1  0.605  0.749  0.250  1.0
  P  P9  1  0.105  0.751  0.750  1.0
  P  P10  1  0.895  0.249  0.250  1.0
  P  P11  1  0.395  0.251  0.750  1.0
  O  O12  1  0.324  0.251  0.249  1.0
  O  O13  1  0.006  0.425  0.261  1.0
  O  O14  1  0.736  0.847  0.063  1.0
  O  O15  1  0.763  0.152  0.437  1.0
  O  O16  1  0.495  0.569  0.242  1.0
  O  O17  1  0.176  0.751  0.249  1.0
  O  O18  1  0.494  0.925  0.261  1.0
  O  O19  1  0.764  0.347  0.063  1.0
  O  O20  1  0.995  0.931  0.758  1.0
  O  O21  1  0.263  0.348  0.563  1.0
  O  O22  1  0.737  0.652  0.437  1.0
  O  O23  1  0.005  0.069  0.242  1.0
  O  O24  1  0.236  0.653  0.937  1.0
  O  O25  1  0.506  0.075  0.739  1.0
  O  O26  1  0.824  0.249  0.751  1.0
  O  O27  1  0.505  0.431  0.758  1.0
  O  O28  1  0.237  0.848  0.563  1.0
  O  O29  1  0.264  0.153  0.937  1.0
  O  O30  1  0.994  0.575  0.739  1.0
  O  O31  1  0.676  0.749  0.751  1.0
[/CIF]
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