The crystal structure described by LiFe2P3O10 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second P site, P(2) is bonded to one O(3), one O(6), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third P site, P(3) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), 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 P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2P3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.701
_cell_length_b   4.704
_cell_length_c   9.098
_cell_angle_alpha   83.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.012
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.069  0.034  0.666  1.0
  Fe  Fe3  1  0.431  0.034  0.666  1.0
  Fe  Fe4  1  0.931  0.966  0.334  1.0
  Fe  Fe5  1  0.569  0.966  0.334  1.0
  P  P6  1  0.250  0.332  0.177  1.0
  P  P7  1  0.750  0.398  0.535  1.0
  P  P8  1  0.250  0.602  0.465  1.0
  P  P9  1  0.250  0.459  0.858  1.0
  P  P10  1  0.750  0.668  0.823  1.0
  P  P11  1  0.750  0.541  0.142  1.0
  O  O12  1  0.603  0.716  0.157  1.0
  O  O13  1  0.397  0.284  0.843  1.0
  O  O14  1  0.398  0.164  0.184  1.0
  O  O15  1  0.250  0.564  0.290  1.0
  O  O16  1  0.250  0.550  0.027  1.0
  O  O17  1  0.750  0.450  0.973  1.0
  O  O18  1  0.750  0.248  0.234  1.0
  O  O19  1  0.750  0.697  0.449  1.0
  O  O20  1  0.750  0.436  0.710  1.0
  O  O21  1  0.250  0.303  0.551  1.0
  O  O22  1  0.250  0.752  0.766  1.0
  O  O23  1  0.897  0.716  0.157  1.0
  O  O24  1  0.898  0.836  0.816  1.0
  O  O25  1  0.602  0.228  0.513  1.0
  O  O26  1  0.102  0.164  0.184  1.0
  O  O27  1  0.103  0.284  0.843  1.0
  O  O28  1  0.898  0.228  0.513  1.0
  O  O29  1  0.398  0.772  0.487  1.0
  O  O30  1  0.602  0.836  0.816  1.0
  O  O31  1  0.102  0.772  0.487  1.0
[/CIF]
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The crystal structure described by LiFe2P3O10 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second P site, P(2) is bonded to one O(3), one O(6), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third P site, P(3) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), 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 P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2P3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.701
_cell_length_b   4.704
_cell_length_c   9.098
_cell_angle_alpha   83.548
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.012
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.069  0.034  0.666  1.0
  Fe  Fe3  1  0.431  0.034  0.666  1.0
  Fe  Fe4  1  0.931  0.966  0.334  1.0
  Fe  Fe5  1  0.569  0.966  0.334  1.0
  P  P6  1  0.250  0.332  0.177  1.0
  P  P7  1  0.750  0.398  0.535  1.0
  P  P8  1  0.250  0.602  0.465  1.0
  P  P9  1  0.250  0.459  0.858  1.0
  P  P10  1  0.750  0.668  0.823  1.0
  P  P11  1  0.750  0.541  0.142  1.0
  O  O12  1  0.603  0.716  0.157  1.0
  O  O13  1  0.397  0.284  0.843  1.0
  O  O14  1  0.398  0.164  0.184  1.0
  O  O15  1  0.250  0.564  0.290  1.0
  O  O16  1  0.250  0.550  0.027  1.0
  O  O17  1  0.750  0.450  0.973  1.0
  O  O18  1  0.750  0.248  0.234  1.0
  O  O19  1  0.750  0.697  0.449  1.0
  O  O20  1  0.750  0.436  0.710  1.0
  O  O21  1  0.250  0.303  0.551  1.0
  O  O22  1  0.250  0.752  0.766  1.0
  O  O23  1  0.897  0.716  0.157  1.0
  O  O24  1  0.898  0.836  0.816  1.0
  O  O25  1  0.602  0.228  0.513  1.0
  O  O26  1  0.102  0.164  0.184  1.0
  O  O27  1  0.103  0.284  0.843  1.0
  O  O28  1  0.898  0.228  0.513  1.0
  O  O29  1  0.398  0.772  0.487  1.0
  O  O30  1  0.602  0.836  0.816  1.0
  O  O31  1  0.102  0.772  0.487  1.0
[/CIF]
.