The material described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   5.179
_cell_length_c   10.735
_cell_angle_alpha   88.285
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.349
_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  0.241  0.249  0.670  1.0
  Li  Li1  1  0.759  0.249  0.170  1.0
  Fe  Fe2  1  0.468  0.247  0.920  1.0
  Fe  Fe3  1  0.948  0.753  0.590  1.0
  Fe  Fe4  1  0.532  0.247  0.420  1.0
  Fe  Fe5  1  0.052  0.753  0.090  1.0
  P  P6  1  0.224  0.749  0.825  1.0
  P  P7  1  0.722  0.252  0.677  1.0
  P  P8  1  0.776  0.749  0.325  1.0
  P  P9  1  0.278  0.252  0.177  1.0
  O  O10  1  0.044  0.802  0.915  1.0
  O  O11  1  0.410  0.889  0.870  1.0
  O  O12  1  0.255  0.456  0.817  1.0
  O  O13  1  0.711  0.323  0.813  1.0
  O  O14  1  0.169  0.864  0.691  1.0
  O  O15  1  0.751  0.957  0.659  1.0
  O  O16  1  0.912  0.389  0.616  1.0
  O  O17  1  0.529  0.329  0.602  1.0
  O  O18  1  0.956  0.802  0.415  1.0
  O  O19  1  0.590  0.889  0.370  1.0
  O  O20  1  0.745  0.456  0.317  1.0
  O  O21  1  0.289  0.323  0.313  1.0
  O  O22  1  0.831  0.864  0.191  1.0
  O  O23  1  0.249  0.957  0.159  1.0
  O  O24  1  0.088  0.389  0.116  1.0
  O  O25  1  0.471  0.329  0.102  1.0
[/CIF]
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The material described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   5.179
_cell_length_c   10.735
_cell_angle_alpha   88.285
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.349
_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  0.241  0.249  0.670  1.0
  Li  Li1  1  0.759  0.249  0.170  1.0
  Fe  Fe2  1  0.468  0.247  0.920  1.0
  Fe  Fe3  1  0.948  0.753  0.590  1.0
  Fe  Fe4  1  0.532  0.247  0.420  1.0
  Fe  Fe5  1  0.052  0.753  0.090  1.0
  P  P6  1  0.224  0.749  0.825  1.0
  P  P7  1  0.722  0.252  0.677  1.0
  P  P8  1  0.776  0.749  0.325  1.0
  P  P9  1  0.278  0.252  0.177  1.0
  O  O10  1  0.044  0.802  0.915  1.0
  O  O11  1  0.410  0.889  0.870  1.0
  O  O12  1  0.255  0.456  0.817  1.0
  O  O13  1  0.711  0.323  0.813  1.0
  O  O14  1  0.169  0.864  0.691  1.0
  O  O15  1  0.751  0.957  0.659  1.0
  O  O16  1  0.912  0.389  0.616  1.0
  O  O17  1  0.529  0.329  0.602  1.0
  O  O18  1  0.956  0.802  0.415  1.0
  O  O19  1  0.590  0.889  0.370  1.0
  O  O20  1  0.745  0.456  0.317  1.0
  O  O21  1  0.289  0.323  0.313  1.0
  O  O22  1  0.831  0.864  0.191  1.0
  O  O23  1  0.249  0.957  0.159  1.0
  O  O24  1  0.088  0.389  0.116  1.0
  O  O25  1  0.471  0.329  0.102  1.0
[/CIF]
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