The material structure described by Li3Mn3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(13), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(14), one O(6), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(2), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(14), one O(16), one O(3), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-50°. In the second P site, P(2) is bonded to one O(1), one O(16), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-50°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-51°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(2), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.165
_cell_length_b   7.724
_cell_length_c   10.015
_cell_angle_alpha   87.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.897
_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  0.369  0.666  0.175  1.0
  Li  Li1  1  0.869  0.334  0.825  1.0
  Li  Li2  1  0.142  0.153  0.423  1.0
  Li  Li3  1  0.137  0.162  0.923  1.0
  Li  Li4  1  0.642  0.847  0.577  1.0
  Li  Li5  1  0.637  0.838  0.077  1.0
  Mn  Mn6  1  0.361  0.659  0.688  1.0
  Mn  Mn7  1  0.861  0.341  0.312  1.0
  Mn  Mn8  1  0.493  0.245  0.378  1.0
  Mn  Mn9  1  0.511  0.221  0.877  1.0
  Mn  Mn10  1  0.993  0.755  0.622  1.0
  Mn  Mn11  1  0.011  0.779  0.123  1.0
  P  P12  1  0.806  0.943  0.359  1.0
  P  P13  1  0.821  0.940  0.860  1.0
  P  P14  1  0.321  0.060  0.140  1.0
  P  P15  1  0.306  0.057  0.641  1.0
  P  P16  1  0.682  0.440  0.102  1.0
  P  P17  1  0.682  0.434  0.616  1.0
  P  P18  1  0.182  0.566  0.384  1.0
  P  P19  1  0.182  0.560  0.898  1.0
  O  O20  1  0.880  0.797  0.967  1.0
  O  O21  1  0.863  0.800  0.465  1.0
  O  O22  1  0.819  0.867  0.218  1.0
  O  O23  1  0.433  0.905  0.149  1.0
  O  O24  1  0.817  0.847  0.723  1.0
  O  O25  1  0.422  0.896  0.637  1.0
  O  O26  1  0.149  0.703  0.777  1.0
  O  O27  1  0.128  0.713  0.284  1.0
  O  O28  1  0.176  0.639  0.529  1.0
  O  O29  1  0.561  0.592  0.614  1.0
  O  O30  1  0.190  0.656  0.029  1.0
  O  O31  1  0.568  0.590  0.099  1.0
  O  O32  1  0.855  0.491  0.649  1.0
  O  O33  1  0.360  0.510  0.847  1.0
  O  O34  1  0.860  0.490  0.153  1.0
  O  O35  1  0.355  0.509  0.351  1.0
  O  O36  1  0.061  0.408  0.386  1.0
  O  O37  1  0.676  0.361  0.471  1.0
  O  O38  1  0.068  0.410  0.901  1.0
  O  O39  1  0.628  0.287  0.716  1.0
  O  O40  1  0.690  0.344  0.971  1.0
  O  O41  1  0.649  0.297  0.223  1.0
  O  O42  1  0.363  0.200  0.535  1.0
  O  O43  1  0.380  0.203  0.033  1.0
  O  O44  1  0.319  0.133  0.782  1.0
  O  O45  1  0.933  0.095  0.851  1.0
  O  O46  1  0.317  0.153  0.277  1.0
  O  O47  1  0.922  0.104  0.363  1.0
  O  O48  1  0.632  0.994  0.397  1.0
  O  O49  1  0.132  0.006  0.603  1.0
  O  O50  1  0.142  0.018  0.103  1.0
  O  O51  1  0.642  0.982  0.897  1.0
[/CIF]
.
The material structure described by Li3Mn3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(13), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(14), one O(6), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(2), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(1), one O(11), one O(14), one O(16), one O(3), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-50°. In the second P site, P(2) is bonded to one O(1), one O(16), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-50°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-51°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(2), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.165
_cell_length_b   7.724
_cell_length_c   10.015
_cell_angle_alpha   87.263
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.897
_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  0.369  0.666  0.175  1.0
  Li  Li1  1  0.869  0.334  0.825  1.0
  Li  Li2  1  0.142  0.153  0.423  1.0
  Li  Li3  1  0.137  0.162  0.923  1.0
  Li  Li4  1  0.642  0.847  0.577  1.0
  Li  Li5  1  0.637  0.838  0.077  1.0
  Mn  Mn6  1  0.361  0.659  0.688  1.0
  Mn  Mn7  1  0.861  0.341  0.312  1.0
  Mn  Mn8  1  0.493  0.245  0.378  1.0
  Mn  Mn9  1  0.511  0.221  0.877  1.0
  Mn  Mn10  1  0.993  0.755  0.622  1.0
  Mn  Mn11  1  0.011  0.779  0.123  1.0
  P  P12  1  0.806  0.943  0.359  1.0
  P  P13  1  0.821  0.940  0.860  1.0
  P  P14  1  0.321  0.060  0.140  1.0
  P  P15  1  0.306  0.057  0.641  1.0
  P  P16  1  0.682  0.440  0.102  1.0
  P  P17  1  0.682  0.434  0.616  1.0
  P  P18  1  0.182  0.566  0.384  1.0
  P  P19  1  0.182  0.560  0.898  1.0
  O  O20  1  0.880  0.797  0.967  1.0
  O  O21  1  0.863  0.800  0.465  1.0
  O  O22  1  0.819  0.867  0.218  1.0
  O  O23  1  0.433  0.905  0.149  1.0
  O  O24  1  0.817  0.847  0.723  1.0
  O  O25  1  0.422  0.896  0.637  1.0
  O  O26  1  0.149  0.703  0.777  1.0
  O  O27  1  0.128  0.713  0.284  1.0
  O  O28  1  0.176  0.639  0.529  1.0
  O  O29  1  0.561  0.592  0.614  1.0
  O  O30  1  0.190  0.656  0.029  1.0
  O  O31  1  0.568  0.590  0.099  1.0
  O  O32  1  0.855  0.491  0.649  1.0
  O  O33  1  0.360  0.510  0.847  1.0
  O  O34  1  0.860  0.490  0.153  1.0
  O  O35  1  0.355  0.509  0.351  1.0
  O  O36  1  0.061  0.408  0.386  1.0
  O  O37  1  0.676  0.361  0.471  1.0
  O  O38  1  0.068  0.410  0.901  1.0
  O  O39  1  0.628  0.287  0.716  1.0
  O  O40  1  0.690  0.344  0.971  1.0
  O  O41  1  0.649  0.297  0.223  1.0
  O  O42  1  0.363  0.200  0.535  1.0
  O  O43  1  0.380  0.203  0.033  1.0
  O  O44  1  0.319  0.133  0.782  1.0
  O  O45  1  0.933  0.095  0.851  1.0
  O  O46  1  0.317  0.153  0.277  1.0
  O  O47  1  0.922  0.104  0.363  1.0
  O  O48  1  0.632  0.994  0.397  1.0
  O  O49  1  0.132  0.006  0.603  1.0
  O  O50  1  0.142  0.018  0.103  1.0
  O  O51  1  0.642  0.982  0.897  1.0
[/CIF]
.