The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(2), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   8.773
_cell_length_c   10.199
_cell_angle_alpha   54.624
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.254
_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  0.429  0.503  0.499  1.0
  Li  Li1  1  0.571  0.503  0.999  1.0
  Fe  Fe2  1  0.048  0.499  0.246  1.0
  Fe  Fe3  1  0.459  0.000  0.756  1.0
  Fe  Fe4  1  0.541  0.000  0.256  1.0
  Fe  Fe5  1  0.952  0.499  0.746  1.0
  P  P6  1  0.969  0.242  0.620  1.0
  P  P7  1  0.555  0.753  0.133  1.0
  P  P8  1  0.445  0.753  0.633  1.0
  P  P9  1  0.031  0.242  0.120  1.0
  O  O10  1  0.845  0.729  0.168  1.0
  O  O11  1  0.671  0.223  0.666  1.0
  O  O12  1  0.407  0.578  0.271  1.0
  O  O13  1  0.926  0.420  0.102  1.0
  O  O14  1  0.111  0.064  0.760  1.0
  O  O15  1  0.889  0.064  0.260  1.0
  O  O16  1  0.494  0.772  0.971  1.0
  O  O17  1  0.008  0.261  0.464  1.0
  O  O18  1  0.540  0.933  0.614  1.0
  O  O19  1  0.329  0.223  0.166  1.0
  O  O20  1  0.593  0.578  0.771  1.0
  O  O21  1  0.992  0.261  0.964  1.0
  O  O22  1  0.506  0.772  0.471  1.0
  O  O23  1  0.155  0.729  0.668  1.0
  O  O24  1  0.460  0.933  0.114  1.0
  O  O25  1  0.074  0.420  0.602  1.0
[/CIF]
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The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form distorted FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(2), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.157
_cell_length_b   8.773
_cell_length_c   10.199
_cell_angle_alpha   54.624
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.254
_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  0.429  0.503  0.499  1.0
  Li  Li1  1  0.571  0.503  0.999  1.0
  Fe  Fe2  1  0.048  0.499  0.246  1.0
  Fe  Fe3  1  0.459  0.000  0.756  1.0
  Fe  Fe4  1  0.541  0.000  0.256  1.0
  Fe  Fe5  1  0.952  0.499  0.746  1.0
  P  P6  1  0.969  0.242  0.620  1.0
  P  P7  1  0.555  0.753  0.133  1.0
  P  P8  1  0.445  0.753  0.633  1.0
  P  P9  1  0.031  0.242  0.120  1.0
  O  O10  1  0.845  0.729  0.168  1.0
  O  O11  1  0.671  0.223  0.666  1.0
  O  O12  1  0.407  0.578  0.271  1.0
  O  O13  1  0.926  0.420  0.102  1.0
  O  O14  1  0.111  0.064  0.760  1.0
  O  O15  1  0.889  0.064  0.260  1.0
  O  O16  1  0.494  0.772  0.971  1.0
  O  O17  1  0.008  0.261  0.464  1.0
  O  O18  1  0.540  0.933  0.614  1.0
  O  O19  1  0.329  0.223  0.166  1.0
  O  O20  1  0.593  0.578  0.771  1.0
  O  O21  1  0.992  0.261  0.964  1.0
  O  O22  1  0.506  0.772  0.471  1.0
  O  O23  1  0.155  0.729  0.668  1.0
  O  O24  1  0.460  0.933  0.114  1.0
  O  O25  1  0.074  0.420  0.602  1.0
[/CIF]
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