The material structure described by LiFe2(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(8) 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 20-41°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), 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 23-44°. In the third P site, P(3) is bonded to one O(12), one O(2), one O(7), and one O(9) 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 24-40°. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the eleventh O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(1) atom. In the twelfth O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.801
_cell_angle_alpha   60.738
_cell_angle_beta   60.738
_cell_angle_gamma   59.851
_symmetry_Int_Tables_number   1
_cell_volume   474.531
_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  0.361  0.034  0.450  1.0
  Li  Li1  1  0.034  0.361  0.950  1.0
  Fe  Fe2  1  0.353  0.853  0.926  1.0
  Fe  Fe3  1  0.147  0.653  0.564  1.0
  Fe  Fe4  1  0.653  0.147  0.064  1.0
  Fe  Fe5  1  0.853  0.353  0.426  1.0
  P  P6  1  0.527  0.754  0.257  1.0
  P  P7  1  0.042  0.961  0.742  1.0
  P  P8  1  0.961  0.042  0.242  1.0
  P  P9  1  0.247  0.472  0.245  1.0
  P  P10  1  0.472  0.247  0.745  1.0
  P  P11  1  0.754  0.527  0.757  1.0
  O  O12  1  0.763  0.485  0.602  1.0
  O  O13  1  0.242  0.511  0.400  1.0
  O  O14  1  0.776  0.053  0.247  1.0
  O  O15  1  0.485  0.763  0.102  1.0
  O  O16  1  0.368  0.728  0.444  1.0
  O  O17  1  0.121  0.019  0.060  1.0
  O  O18  1  0.546  0.936  0.225  1.0
  O  O19  1  0.277  0.404  0.745  1.0
  O  O20  1  0.589  0.715  0.763  1.0
  O  O21  1  0.458  0.062  0.779  1.0
  O  O22  1  0.053  0.776  0.747  1.0
  O  O23  1  0.233  0.942  0.736  1.0
  O  O24  1  0.878  0.998  0.915  1.0
  O  O25  1  0.279  0.629  0.059  1.0
  O  O26  1  0.715  0.589  0.263  1.0
  O  O27  1  0.942  0.233  0.236  1.0
  O  O28  1  0.511  0.242  0.900  1.0
  O  O29  1  0.629  0.279  0.559  1.0
  O  O30  1  0.728  0.368  0.944  1.0
  O  O31  1  0.019  0.121  0.560  1.0
  O  O32  1  0.936  0.546  0.725  1.0
  O  O33  1  0.998  0.878  0.415  1.0
  O  O34  1  0.062  0.458  0.279  1.0
  O  O35  1  0.404  0.277  0.245  1.0
[/CIF]
.
The material structure described by LiFe2(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(8) 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 20-41°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), 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 23-44°. In the third P site, P(3) is bonded to one O(12), one O(2), one O(7), and one O(9) 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 24-40°. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the eleventh O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(1) atom. In the twelfth O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.801
_cell_angle_alpha   60.738
_cell_angle_beta   60.738
_cell_angle_gamma   59.851
_symmetry_Int_Tables_number   1
_cell_volume   474.531
_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  0.361  0.034  0.450  1.0
  Li  Li1  1  0.034  0.361  0.950  1.0
  Fe  Fe2  1  0.353  0.853  0.926  1.0
  Fe  Fe3  1  0.147  0.653  0.564  1.0
  Fe  Fe4  1  0.653  0.147  0.064  1.0
  Fe  Fe5  1  0.853  0.353  0.426  1.0
  P  P6  1  0.527  0.754  0.257  1.0
  P  P7  1  0.042  0.961  0.742  1.0
  P  P8  1  0.961  0.042  0.242  1.0
  P  P9  1  0.247  0.472  0.245  1.0
  P  P10  1  0.472  0.247  0.745  1.0
  P  P11  1  0.754  0.527  0.757  1.0
  O  O12  1  0.763  0.485  0.602  1.0
  O  O13  1  0.242  0.511  0.400  1.0
  O  O14  1  0.776  0.053  0.247  1.0
  O  O15  1  0.485  0.763  0.102  1.0
  O  O16  1  0.368  0.728  0.444  1.0
  O  O17  1  0.121  0.019  0.060  1.0
  O  O18  1  0.546  0.936  0.225  1.0
  O  O19  1  0.277  0.404  0.745  1.0
  O  O20  1  0.589  0.715  0.763  1.0
  O  O21  1  0.458  0.062  0.779  1.0
  O  O22  1  0.053  0.776  0.747  1.0
  O  O23  1  0.233  0.942  0.736  1.0
  O  O24  1  0.878  0.998  0.915  1.0
  O  O25  1  0.279  0.629  0.059  1.0
  O  O26  1  0.715  0.589  0.263  1.0
  O  O27  1  0.942  0.233  0.236  1.0
  O  O28  1  0.511  0.242  0.900  1.0
  O  O29  1  0.629  0.279  0.559  1.0
  O  O30  1  0.728  0.368  0.944  1.0
  O  O31  1  0.019  0.121  0.560  1.0
  O  O32  1  0.936  0.546  0.725  1.0
  O  O33  1  0.998  0.878  0.415  1.0
  O  O34  1  0.062  0.458  0.279  1.0
  O  O35  1  0.404  0.277  0.245  1.0
[/CIF]
.