The material described by Li3FeP2HO8 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 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. 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 three equivalent Li(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_Li3FeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   6.153
_cell_length_c   4.934
_cell_angle_alpha   89.442
_cell_angle_beta   112.136
_cell_angle_gamma   91.142
_symmetry_Int_Tables_number   1
_cell_volume   140.507
_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  0.221  0.756  0.622  1.0
  Li  Li1  1  0.000  0.500  1.000  1.0
  Li  Li2  1  0.779  0.244  0.378  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.359  0.248  0.641  1.0
  P  P5  1  0.641  0.752  0.359  1.0
  H  H6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.247  0.051  0.762  1.0
  O  O8  1  0.295  0.458  0.783  1.0
  O  O9  1  0.190  0.264  0.311  1.0
  O  O10  1  0.313  0.761  0.275  1.0
  O  O11  1  0.687  0.239  0.725  1.0
  O  O12  1  0.810  0.736  0.689  1.0
  O  O13  1  0.705  0.542  0.217  1.0
  O  O14  1  0.753  0.949  0.238  1.0
[/CIF]
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The material described by Li3FeP2HO8 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 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. 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 three equivalent Li(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_Li3FeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   6.153
_cell_length_c   4.934
_cell_angle_alpha   89.442
_cell_angle_beta   112.136
_cell_angle_gamma   91.142
_symmetry_Int_Tables_number   1
_cell_volume   140.507
_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  0.221  0.756  0.622  1.0
  Li  Li1  1  0.000  0.500  1.000  1.0
  Li  Li2  1  0.779  0.244  0.378  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.359  0.248  0.641  1.0
  P  P5  1  0.641  0.752  0.359  1.0
  H  H6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.247  0.051  0.762  1.0
  O  O8  1  0.295  0.458  0.783  1.0
  O  O9  1  0.190  0.264  0.311  1.0
  O  O10  1  0.313  0.761  0.275  1.0
  O  O11  1  0.687  0.239  0.725  1.0
  O  O12  1  0.810  0.736  0.689  1.0
  O  O13  1  0.705  0.542  0.217  1.0
  O  O14  1  0.753  0.949  0.238  1.0
[/CIF]
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