The material described by Li3Mn2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted corner-sharing PO4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) 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(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3Mn2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.267
_cell_length_c   12.603
_cell_angle_alpha   100.648
_cell_angle_beta   91.426
_cell_angle_gamma   117.838
_symmetry_Int_Tables_number   1
_cell_volume   294.044
_cell_formula_units_Z   1
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  0.768  0.190  0.009  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.232  0.810  0.991  1.0
  Mn  Mn3  1  0.654  0.074  0.238  1.0
  Mn  Mn4  1  0.346  0.926  0.762  1.0
  P  P5  1  0.322  0.408  0.377  1.0
  P  P6  1  0.330  0.437  0.143  1.0
  P  P7  1  0.670  0.563  0.857  1.0
  P  P8  1  0.678  0.592  0.623  1.0
  H  H9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.481  0.226  0.374  1.0
  O  O11  1  0.578  0.351  0.126  1.0
  O  O12  1  0.062  0.252  0.093  1.0
  O  O13  1  0.158  0.342  0.272  1.0
  O  O14  1  0.051  0.308  0.474  1.0
  O  O15  1  0.554  0.234  0.885  1.0
  O  O16  1  0.538  0.735  0.359  1.0
  O  O17  1  0.462  0.265  0.641  1.0
  O  O18  1  0.446  0.766  0.115  1.0
  O  O19  1  0.949  0.692  0.526  1.0
  O  O20  1  0.842  0.658  0.728  1.0
  O  O21  1  0.938  0.748  0.907  1.0
  O  O22  1  0.422  0.649  0.874  1.0
  O  O23  1  0.519  0.774  0.626  1.0
[/CIF]
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The material described by Li3Mn2P4HO14 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted corner-sharing PO4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) 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(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one P(1) and one H(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3Mn2P4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.267
_cell_length_c   12.603
_cell_angle_alpha   100.648
_cell_angle_beta   91.426
_cell_angle_gamma   117.838
_symmetry_Int_Tables_number   1
_cell_volume   294.044
_cell_formula_units_Z   1
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  0.768  0.190  0.009  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.232  0.810  0.991  1.0
  Mn  Mn3  1  0.654  0.074  0.238  1.0
  Mn  Mn4  1  0.346  0.926  0.762  1.0
  P  P5  1  0.322  0.408  0.377  1.0
  P  P6  1  0.330  0.437  0.143  1.0
  P  P7  1  0.670  0.563  0.857  1.0
  P  P8  1  0.678  0.592  0.623  1.0
  H  H9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.481  0.226  0.374  1.0
  O  O11  1  0.578  0.351  0.126  1.0
  O  O12  1  0.062  0.252  0.093  1.0
  O  O13  1  0.158  0.342  0.272  1.0
  O  O14  1  0.051  0.308  0.474  1.0
  O  O15  1  0.554  0.234  0.885  1.0
  O  O16  1  0.538  0.735  0.359  1.0
  O  O17  1  0.462  0.265  0.641  1.0
  O  O18  1  0.446  0.766  0.115  1.0
  O  O19  1  0.949  0.692  0.526  1.0
  O  O20  1  0.842  0.658  0.728  1.0
  O  O21  1  0.938  0.748  0.907  1.0
  O  O22  1  0.422  0.649  0.874  1.0
  O  O23  1  0.519  0.774  0.626  1.0
[/CIF]
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