The material described by Li2FePHO5 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 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.526
_cell_length_c   7.657
_cell_angle_alpha   107.541
_cell_angle_beta   109.221
_cell_angle_gamma   93.111
_symmetry_Int_Tables_number   1
_cell_volume   202.303
_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  0.463  0.126  0.831  1.0
  Li  Li1  1  0.793  0.428  0.805  1.0
  Li  Li2  1  0.207  0.572  0.195  1.0
  Li  Li3  1  0.537  0.874  0.169  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.674  0.377  0.231  1.0
  P  P7  1  0.326  0.623  0.769  1.0
  H  H8  1  0.333  0.076  0.355  1.0
  H  H9  1  0.667  0.924  0.645  1.0
  O  O10  1  0.820  0.061  0.731  1.0
  O  O11  1  0.736  0.217  0.371  1.0
  O  O12  1  0.334  0.337  0.666  1.0
  O  O13  1  0.388  0.254  0.073  1.0
  O  O14  1  0.874  0.356  0.121  1.0
  O  O15  1  0.126  0.644  0.879  1.0
  O  O16  1  0.612  0.746  0.927  1.0
  O  O17  1  0.666  0.663  0.334  1.0
  O  O18  1  0.264  0.783  0.629  1.0
  O  O19  1  0.180  0.939  0.269  1.0
[/CIF]
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The material described by Li2FePHO5 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 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.526
_cell_length_c   7.657
_cell_angle_alpha   107.541
_cell_angle_beta   109.221
_cell_angle_gamma   93.111
_symmetry_Int_Tables_number   1
_cell_volume   202.303
_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  0.463  0.126  0.831  1.0
  Li  Li1  1  0.793  0.428  0.805  1.0
  Li  Li2  1  0.207  0.572  0.195  1.0
  Li  Li3  1  0.537  0.874  0.169  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.674  0.377  0.231  1.0
  P  P7  1  0.326  0.623  0.769  1.0
  H  H8  1  0.333  0.076  0.355  1.0
  H  H9  1  0.667  0.924  0.645  1.0
  O  O10  1  0.820  0.061  0.731  1.0
  O  O11  1  0.736  0.217  0.371  1.0
  O  O12  1  0.334  0.337  0.666  1.0
  O  O13  1  0.388  0.254  0.073  1.0
  O  O14  1  0.874  0.356  0.121  1.0
  O  O15  1  0.126  0.644  0.879  1.0
  O  O16  1  0.612  0.746  0.927  1.0
  O  O17  1  0.666  0.663  0.334  1.0
  O  O18  1  0.264  0.783  0.629  1.0
  O  O19  1  0.180  0.939  0.269  1.0
[/CIF]
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