The compound described by Li3Fe4(PO4)6 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 5-coordinate geometry to one O(11), one O(4), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one O(9), and two equivalent O(1) atoms to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(3), one O(4), one O(8), and two equivalent O(10) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three 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(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, 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 46-72°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.420
_cell_length_b   8.600
_cell_length_c   8.832
_cell_angle_alpha   93.291
_cell_angle_beta   106.595
_cell_angle_gamma   105.521
_symmetry_Int_Tables_number   1
_cell_volume   445.499
_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  0.741  0.712  0.292  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.259  0.288  0.708  1.0
  Fe  Fe3  1  0.129  0.364  0.061  1.0
  Fe  Fe4  1  0.629  0.061  0.373  1.0
  Fe  Fe5  1  0.371  0.939  0.627  1.0
  Fe  Fe6  1  0.871  0.636  0.939  1.0
  P  P7  1  0.645  0.348  0.145  1.0
  P  P8  1  0.246  0.710  0.285  1.0
  P  P9  1  0.129  0.139  0.346  1.0
  P  P10  1  0.871  0.861  0.654  1.0
  P  P11  1  0.754  0.290  0.715  1.0
  P  P12  1  0.355  0.652  0.855  1.0
  O  O13  1  0.819  0.392  0.048  1.0
  O  O14  1  0.415  0.350  0.028  1.0
  O  O15  1  0.614  0.174  0.188  1.0
  O  O16  1  0.468  0.827  0.271  1.0
  O  O17  1  0.027  0.735  0.170  1.0
  O  O18  1  0.116  0.178  0.177  1.0
  O  O19  1  0.737  0.477  0.293  1.0
  O  O20  1  0.904  0.012  0.344  1.0
  O  O21  1  0.256  0.534  0.253  1.0
  O  O22  1  0.324  0.057  0.407  1.0
  O  O23  1  0.835  0.712  0.535  1.0
  O  O24  1  0.232  0.737  0.458  1.0
  O  O25  1  0.768  0.263  0.542  1.0
  O  O26  1  0.165  0.288  0.465  1.0
  O  O27  1  0.676  0.943  0.593  1.0
  O  O28  1  0.744  0.466  0.747  1.0
  O  O29  1  0.096  0.988  0.656  1.0
  O  O30  1  0.263  0.523  0.707  1.0
  O  O31  1  0.884  0.822  0.823  1.0
  O  O32  1  0.973  0.265  0.830  1.0
  O  O33  1  0.532  0.173  0.729  1.0
  O  O34  1  0.386  0.826  0.812  1.0
  O  O35  1  0.585  0.650  0.972  1.0
  O  O36  1  0.181  0.608  0.952  1.0
[/CIF]
.
The compound described by Li3Fe4(PO4)6 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 5-coordinate geometry to one O(11), one O(4), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one O(9), and two equivalent O(1) atoms to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(3), one O(4), one O(8), and two equivalent O(10) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three 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(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, 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 46-72°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.420
_cell_length_b   8.600
_cell_length_c   8.832
_cell_angle_alpha   93.291
_cell_angle_beta   106.595
_cell_angle_gamma   105.521
_symmetry_Int_Tables_number   1
_cell_volume   445.499
_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  0.741  0.712  0.292  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.259  0.288  0.708  1.0
  Fe  Fe3  1  0.129  0.364  0.061  1.0
  Fe  Fe4  1  0.629  0.061  0.373  1.0
  Fe  Fe5  1  0.371  0.939  0.627  1.0
  Fe  Fe6  1  0.871  0.636  0.939  1.0
  P  P7  1  0.645  0.348  0.145  1.0
  P  P8  1  0.246  0.710  0.285  1.0
  P  P9  1  0.129  0.139  0.346  1.0
  P  P10  1  0.871  0.861  0.654  1.0
  P  P11  1  0.754  0.290  0.715  1.0
  P  P12  1  0.355  0.652  0.855  1.0
  O  O13  1  0.819  0.392  0.048  1.0
  O  O14  1  0.415  0.350  0.028  1.0
  O  O15  1  0.614  0.174  0.188  1.0
  O  O16  1  0.468  0.827  0.271  1.0
  O  O17  1  0.027  0.735  0.170  1.0
  O  O18  1  0.116  0.178  0.177  1.0
  O  O19  1  0.737  0.477  0.293  1.0
  O  O20  1  0.904  0.012  0.344  1.0
  O  O21  1  0.256  0.534  0.253  1.0
  O  O22  1  0.324  0.057  0.407  1.0
  O  O23  1  0.835  0.712  0.535  1.0
  O  O24  1  0.232  0.737  0.458  1.0
  O  O25  1  0.768  0.263  0.542  1.0
  O  O26  1  0.165  0.288  0.465  1.0
  O  O27  1  0.676  0.943  0.593  1.0
  O  O28  1  0.744  0.466  0.747  1.0
  O  O29  1  0.096  0.988  0.656  1.0
  O  O30  1  0.263  0.523  0.707  1.0
  O  O31  1  0.884  0.822  0.823  1.0
  O  O32  1  0.973  0.265  0.830  1.0
  O  O33  1  0.532  0.173  0.729  1.0
  O  O34  1  0.386  0.826  0.812  1.0
  O  O35  1  0.585  0.650  0.972  1.0
  O  O36  1  0.181  0.608  0.952  1.0
[/CIF]
.