The material described by Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.038
_cell_length_b   8.158
_cell_length_c   5.298
_cell_angle_alpha   91.676
_cell_angle_beta   101.345
_cell_angle_gamma   109.003
_symmetry_Int_Tables_number   1
_cell_volume   320.409
_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  0.702  0.379  0.938  1.0
  Li  Li1  1  0.298  0.621  0.062  1.0
  Fe  Fe2  1  0.331  0.362  0.593  1.0
  Fe  Fe3  1  0.216  0.907  0.743  1.0
  Fe  Fe4  1  0.669  0.638  0.407  1.0
  Fe  Fe5  1  0.784  0.093  0.257  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.573  0.862  0.793  1.0
  P  P8  1  0.030  0.621  0.297  1.0
  P  P9  1  0.970  0.379  0.703  1.0
  P  P10  1  0.427  0.138  0.207  1.0
  O  O11  1  0.494  0.123  0.774  1.0
  O  O12  1  0.265  0.099  0.032  1.0
  O  O13  1  0.130  0.237  0.676  1.0
  O  O14  1  0.506  0.877  0.226  1.0
  O  O15  1  0.619  0.733  0.631  1.0
  O  O16  1  0.041  0.668  0.795  1.0
  O  O17  1  0.432  0.674  0.818  1.0
  O  O18  1  0.169  0.650  0.484  1.0
  O  O19  1  0.831  0.350  0.516  1.0
  O  O20  1  0.959  0.332  0.205  1.0
  O  O21  1  0.381  0.267  0.369  1.0
  O  O22  1  0.870  0.763  0.324  1.0
  O  O23  1  0.899  0.258  0.829  1.0
  O  O24  1  0.568  0.326  0.182  1.0
  O  O25  1  0.735  0.901  0.968  1.0
  O  O26  1  0.101  0.742  0.171  1.0
[/CIF]
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The material described by Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.038
_cell_length_b   8.158
_cell_length_c   5.298
_cell_angle_alpha   91.676
_cell_angle_beta   101.345
_cell_angle_gamma   109.003
_symmetry_Int_Tables_number   1
_cell_volume   320.409
_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  0.702  0.379  0.938  1.0
  Li  Li1  1  0.298  0.621  0.062  1.0
  Fe  Fe2  1  0.331  0.362  0.593  1.0
  Fe  Fe3  1  0.216  0.907  0.743  1.0
  Fe  Fe4  1  0.669  0.638  0.407  1.0
  Fe  Fe5  1  0.784  0.093  0.257  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.573  0.862  0.793  1.0
  P  P8  1  0.030  0.621  0.297  1.0
  P  P9  1  0.970  0.379  0.703  1.0
  P  P10  1  0.427  0.138  0.207  1.0
  O  O11  1  0.494  0.123  0.774  1.0
  O  O12  1  0.265  0.099  0.032  1.0
  O  O13  1  0.130  0.237  0.676  1.0
  O  O14  1  0.506  0.877  0.226  1.0
  O  O15  1  0.619  0.733  0.631  1.0
  O  O16  1  0.041  0.668  0.795  1.0
  O  O17  1  0.432  0.674  0.818  1.0
  O  O18  1  0.169  0.650  0.484  1.0
  O  O19  1  0.831  0.350  0.516  1.0
  O  O20  1  0.959  0.332  0.205  1.0
  O  O21  1  0.381  0.267  0.369  1.0
  O  O22  1  0.870  0.763  0.324  1.0
  O  O23  1  0.899  0.258  0.829  1.0
  O  O24  1  0.568  0.326  0.182  1.0
  O  O25  1  0.735  0.901  0.968  1.0
  O  O26  1  0.101  0.742  0.171  1.0
[/CIF]
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