The compound described by Li2Fe(PO3)5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(13), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. Fe(1) is bonded to one O(1), one O(11), one O(14), one O(15), one O(2), and one O(5) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 35-44°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.613
_cell_length_b   5.352
_cell_length_c   13.153
_cell_angle_alpha   70.726
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.748
_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  0.404  0.041  0.079  1.0
  Li  Li1  1  0.364  0.903  0.440  1.0
  Li  Li2  1  0.596  0.041  0.579  1.0
  Li  Li3  1  0.636  0.903  0.940  1.0
  Fe  Fe4  1  0.991  0.038  0.493  1.0
  Fe  Fe5  1  0.009  0.038  0.993  1.0
  P  P6  1  0.806  0.392  0.080  1.0
  P  P7  1  0.518  0.465  0.144  1.0
  P  P8  1  0.988  0.026  0.245  1.0
  P  P9  1  0.525  0.521  0.361  1.0
  P  P10  1  0.819  0.627  0.410  1.0
  P  P11  1  0.194  0.392  0.580  1.0
  P  P12  1  0.482  0.465  0.644  1.0
  P  P13  1  0.012  0.026  0.745  1.0
  P  P14  1  0.475  0.521  0.861  1.0
  P  P15  1  0.181  0.627  0.910  1.0
  O  O16  1  0.846  0.224  0.011  1.0
  O  O17  1  0.830  0.684  0.035  1.0
  O  O18  1  0.508  0.740  0.065  1.0
  O  O19  1  0.650  0.313  0.111  1.0
  O  O20  1  0.067  0.981  0.153  1.0
  O  O21  1  0.398  0.280  0.163  1.0
  O  O22  1  0.884  0.272  0.196  1.0
  O  O23  1  0.586  0.488  0.252  1.0
  O  O24  1  0.890  0.768  0.294  1.0
  O  O25  1  0.406  0.709  0.341  1.0
  O  O26  1  0.061  0.075  0.338  1.0
  O  O27  1  0.661  0.680  0.387  1.0
  O  O28  1  0.517  0.250  0.443  1.0
  O  O29  1  0.855  0.336  0.445  1.0
  O  O30  1  0.859  0.771  0.488  1.0
  O  O31  1  0.154  0.224  0.511  1.0
  O  O32  1  0.170  0.684  0.535  1.0
  O  O33  1  0.492  0.740  0.565  1.0
  O  O34  1  0.350  0.313  0.611  1.0
  O  O35  1  0.933  0.981  0.653  1.0
  O  O36  1  0.602  0.280  0.663  1.0
  O  O37  1  0.116  0.272  0.696  1.0
  O  O38  1  0.414  0.488  0.752  1.0
  O  O39  1  0.110  0.768  0.794  1.0
  O  O40  1  0.594  0.709  0.841  1.0
  O  O41  1  0.939  0.075  0.838  1.0
  O  O42  1  0.339  0.680  0.887  1.0
  O  O43  1  0.483  0.250  0.943  1.0
  O  O44  1  0.145  0.336  0.945  1.0
  O  O45  1  0.141  0.771  0.988  1.0
[/CIF]
.
The compound described by Li2Fe(PO3)5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(13), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. Fe(1) is bonded to one O(1), one O(11), one O(14), one O(15), one O(2), and one O(5) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 35-44°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.613
_cell_length_b   5.352
_cell_length_c   13.153
_cell_angle_alpha   70.726
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.748
_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  0.404  0.041  0.079  1.0
  Li  Li1  1  0.364  0.903  0.440  1.0
  Li  Li2  1  0.596  0.041  0.579  1.0
  Li  Li3  1  0.636  0.903  0.940  1.0
  Fe  Fe4  1  0.991  0.038  0.493  1.0
  Fe  Fe5  1  0.009  0.038  0.993  1.0
  P  P6  1  0.806  0.392  0.080  1.0
  P  P7  1  0.518  0.465  0.144  1.0
  P  P8  1  0.988  0.026  0.245  1.0
  P  P9  1  0.525  0.521  0.361  1.0
  P  P10  1  0.819  0.627  0.410  1.0
  P  P11  1  0.194  0.392  0.580  1.0
  P  P12  1  0.482  0.465  0.644  1.0
  P  P13  1  0.012  0.026  0.745  1.0
  P  P14  1  0.475  0.521  0.861  1.0
  P  P15  1  0.181  0.627  0.910  1.0
  O  O16  1  0.846  0.224  0.011  1.0
  O  O17  1  0.830  0.684  0.035  1.0
  O  O18  1  0.508  0.740  0.065  1.0
  O  O19  1  0.650  0.313  0.111  1.0
  O  O20  1  0.067  0.981  0.153  1.0
  O  O21  1  0.398  0.280  0.163  1.0
  O  O22  1  0.884  0.272  0.196  1.0
  O  O23  1  0.586  0.488  0.252  1.0
  O  O24  1  0.890  0.768  0.294  1.0
  O  O25  1  0.406  0.709  0.341  1.0
  O  O26  1  0.061  0.075  0.338  1.0
  O  O27  1  0.661  0.680  0.387  1.0
  O  O28  1  0.517  0.250  0.443  1.0
  O  O29  1  0.855  0.336  0.445  1.0
  O  O30  1  0.859  0.771  0.488  1.0
  O  O31  1  0.154  0.224  0.511  1.0
  O  O32  1  0.170  0.684  0.535  1.0
  O  O33  1  0.492  0.740  0.565  1.0
  O  O34  1  0.350  0.313  0.611  1.0
  O  O35  1  0.933  0.981  0.653  1.0
  O  O36  1  0.602  0.280  0.663  1.0
  O  O37  1  0.116  0.272  0.696  1.0
  O  O38  1  0.414  0.488  0.752  1.0
  O  O39  1  0.110  0.768  0.794  1.0
  O  O40  1  0.594  0.709  0.841  1.0
  O  O41  1  0.939  0.075  0.838  1.0
  O  O42  1  0.339  0.680  0.887  1.0
  O  O43  1  0.483  0.250  0.943  1.0
  O  O44  1  0.145  0.336  0.945  1.0
  O  O45  1  0.141  0.771  0.988  1.0
[/CIF]
.