The material described by LiMnPO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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), two equivalent Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   7.710
_cell_length_c   8.668
_cell_angle_alpha   90.001
_cell_angle_beta   89.986
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.441
_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  0.037  0.141  0.024  1.0
  Li  Li1  1  0.537  0.359  0.524  1.0
  Li  Li2  1  0.037  0.641  0.476  1.0
  Li  Li3  1  0.537  0.859  0.976  1.0
  Mn  Mn4  1  0.977  0.529  0.822  1.0
  Mn  Mn5  1  0.477  0.971  0.322  1.0
  Mn  Mn6  1  0.977  0.029  0.678  1.0
  Mn  Mn7  1  0.477  0.471  0.178  1.0
  P  P8  1  0.550  0.245  0.859  1.0
  P  P9  1  0.050  0.255  0.359  1.0
  P  P10  1  0.550  0.745  0.641  1.0
  P  P11  1  0.050  0.755  0.141  1.0
  O  O12  1  0.662  0.088  0.947  1.0
  O  O13  1  0.162  0.412  0.447  1.0
  O  O14  1  0.662  0.588  0.552  1.0
  O  O15  1  0.162  0.912  0.052  1.0
  O  O16  1  0.131  0.087  0.451  1.0
  O  O17  1  0.631  0.413  0.951  1.0
  O  O18  1  0.131  0.587  0.049  1.0
  O  O19  1  0.631  0.913  0.549  1.0
  O  O20  1  0.229  0.240  0.833  1.0
  O  O21  1  0.729  0.260  0.333  1.0
  O  O22  1  0.229  0.740  0.667  1.0
  O  O23  1  0.729  0.760  0.167  1.0
  O  O24  1  0.705  0.256  0.702  1.0
  O  O25  1  0.205  0.244  0.202  1.0
  O  O26  1  0.705  0.756  0.798  1.0
  O  O27  1  0.205  0.744  0.298  1.0
[/CIF]
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The material described by LiMnPO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent 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), two equivalent Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   7.710
_cell_length_c   8.668
_cell_angle_alpha   90.001
_cell_angle_beta   89.986
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.441
_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  0.037  0.141  0.024  1.0
  Li  Li1  1  0.537  0.359  0.524  1.0
  Li  Li2  1  0.037  0.641  0.476  1.0
  Li  Li3  1  0.537  0.859  0.976  1.0
  Mn  Mn4  1  0.977  0.529  0.822  1.0
  Mn  Mn5  1  0.477  0.971  0.322  1.0
  Mn  Mn6  1  0.977  0.029  0.678  1.0
  Mn  Mn7  1  0.477  0.471  0.178  1.0
  P  P8  1  0.550  0.245  0.859  1.0
  P  P9  1  0.050  0.255  0.359  1.0
  P  P10  1  0.550  0.745  0.641  1.0
  P  P11  1  0.050  0.755  0.141  1.0
  O  O12  1  0.662  0.088  0.947  1.0
  O  O13  1  0.162  0.412  0.447  1.0
  O  O14  1  0.662  0.588  0.552  1.0
  O  O15  1  0.162  0.912  0.052  1.0
  O  O16  1  0.131  0.087  0.451  1.0
  O  O17  1  0.631  0.413  0.951  1.0
  O  O18  1  0.131  0.587  0.049  1.0
  O  O19  1  0.631  0.913  0.549  1.0
  O  O20  1  0.229  0.240  0.833  1.0
  O  O21  1  0.729  0.260  0.333  1.0
  O  O22  1  0.229  0.740  0.667  1.0
  O  O23  1  0.729  0.760  0.167  1.0
  O  O24  1  0.705  0.256  0.702  1.0
  O  O25  1  0.205  0.244  0.202  1.0
  O  O26  1  0.705  0.756  0.798  1.0
  O  O27  1  0.205  0.744  0.298  1.0
[/CIF]
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