The compound described by Li3Mn3(PO4)4 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(11) and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(4), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(10) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(14), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Mn site, Mn(3) is bonded to one O(13), one O(15), one O(16), one O(2), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(15), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the fourth P site, P(4) is bonded to one O(14), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Mn(1), one Mn(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(1) 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   9.938
_cell_length_b   9.938
_cell_length_c   10.491
_cell_angle_alpha   89.569
_cell_angle_beta   89.569
_cell_angle_gamma   39.686
_symmetry_Int_Tables_number   1
_cell_volume   661.678
_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  0.955  0.184  0.200  1.0
  Li  Li1  1  0.444  0.556  0.000  1.0
  Li  Li2  1  0.816  0.045  0.800  1.0
  Li  Li3  1  0.210  0.936  0.699  1.0
  Li  Li4  1  0.064  0.790  0.301  1.0
  Li  Li5  1  0.554  0.446  0.500  1.0
  Mn  Mn6  1  0.634  0.679  0.503  1.0
  Mn  Mn7  1  0.679  0.634  0.003  1.0
  Mn  Mn8  1  0.499  0.001  0.250  1.0
  Mn  Mn9  1  0.321  0.366  0.497  1.0
  Mn  Mn10  1  0.366  0.321  0.997  1.0
  Mn  Mn11  1  0.999  0.501  0.750  1.0
  P  P12  1  0.416  0.745  0.247  1.0
  P  P13  1  0.743  0.418  0.748  1.0
  P  P14  1  0.827  0.780  0.000  1.0
  P  P15  1  0.172  0.221  0.500  1.0
  P  P16  1  0.779  0.828  0.500  1.0
  P  P17  1  0.255  0.584  0.753  1.0
  P  P18  1  0.220  0.173  1.000  1.0
  P  P19  1  0.582  0.257  0.252  1.0
  O  O20  1  0.584  0.587  0.640  1.0
  O  O21  1  0.233  0.278  0.892  1.0
  O  O22  1  0.358  0.949  0.965  1.0
  O  O23  1  0.816  0.221  0.724  1.0
  O  O24  1  0.767  0.723  0.607  1.0
  O  O25  1  0.682  0.803  0.392  1.0
  O  O26  1  0.583  0.588  0.140  1.0
  O  O27  1  0.051  0.642  0.035  1.0
  O  O28  1  0.215  0.822  0.222  1.0
  O  O29  1  0.948  0.360  0.466  1.0
  O  O30  1  0.368  0.478  0.621  1.0
  O  O31  1  0.476  0.370  0.121  1.0
  O  O32  1  0.998  0.303  0.041  1.0
  O  O33  1  0.413  0.416  0.360  1.0
  O  O34  1  0.178  0.785  0.778  1.0
  O  O35  1  0.522  0.632  0.379  1.0
  O  O36  1  0.277  0.233  0.393  1.0
  O  O37  1  0.197  0.318  0.608  1.0
  O  O38  1  0.722  0.767  0.108  1.0
  O  O39  1  0.802  0.682  0.893  1.0
  O  O40  1  0.001  0.697  0.457  1.0
  O  O41  1  0.643  0.057  0.253  1.0
  O  O42  1  0.640  0.052  0.534  1.0
  O  O43  1  0.054  0.645  0.753  1.0
  O  O44  1  0.779  0.184  0.276  1.0
  O  O45  1  0.318  0.198  0.107  1.0
  O  O46  1  0.630  0.524  0.879  1.0
  O  O47  1  0.355  0.946  0.247  1.0
  O  O48  1  0.943  0.357  0.747  1.0
  O  O49  1  0.412  0.417  0.860  1.0
  O  O50  1  0.697  0.002  0.959  1.0
  O  O51  1  0.303  0.999  0.543  1.0
[/CIF]
.
The compound described by Li3Mn3(PO4)4 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(11) and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(4), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(10) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(14), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Mn site, Mn(3) is bonded to one O(13), one O(15), one O(16), one O(2), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(15), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the fourth P site, P(4) is bonded to one O(14), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Mn(1), one Mn(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(1) 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   9.938
_cell_length_b   9.938
_cell_length_c   10.491
_cell_angle_alpha   89.569
_cell_angle_beta   89.569
_cell_angle_gamma   39.686
_symmetry_Int_Tables_number   1
_cell_volume   661.678
_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  0.955  0.184  0.200  1.0
  Li  Li1  1  0.444  0.556  0.000  1.0
  Li  Li2  1  0.816  0.045  0.800  1.0
  Li  Li3  1  0.210  0.936  0.699  1.0
  Li  Li4  1  0.064  0.790  0.301  1.0
  Li  Li5  1  0.554  0.446  0.500  1.0
  Mn  Mn6  1  0.634  0.679  0.503  1.0
  Mn  Mn7  1  0.679  0.634  0.003  1.0
  Mn  Mn8  1  0.499  0.001  0.250  1.0
  Mn  Mn9  1  0.321  0.366  0.497  1.0
  Mn  Mn10  1  0.366  0.321  0.997  1.0
  Mn  Mn11  1  0.999  0.501  0.750  1.0
  P  P12  1  0.416  0.745  0.247  1.0
  P  P13  1  0.743  0.418  0.748  1.0
  P  P14  1  0.827  0.780  0.000  1.0
  P  P15  1  0.172  0.221  0.500  1.0
  P  P16  1  0.779  0.828  0.500  1.0
  P  P17  1  0.255  0.584  0.753  1.0
  P  P18  1  0.220  0.173  1.000  1.0
  P  P19  1  0.582  0.257  0.252  1.0
  O  O20  1  0.584  0.587  0.640  1.0
  O  O21  1  0.233  0.278  0.892  1.0
  O  O22  1  0.358  0.949  0.965  1.0
  O  O23  1  0.816  0.221  0.724  1.0
  O  O24  1  0.767  0.723  0.607  1.0
  O  O25  1  0.682  0.803  0.392  1.0
  O  O26  1  0.583  0.588  0.140  1.0
  O  O27  1  0.051  0.642  0.035  1.0
  O  O28  1  0.215  0.822  0.222  1.0
  O  O29  1  0.948  0.360  0.466  1.0
  O  O30  1  0.368  0.478  0.621  1.0
  O  O31  1  0.476  0.370  0.121  1.0
  O  O32  1  0.998  0.303  0.041  1.0
  O  O33  1  0.413  0.416  0.360  1.0
  O  O34  1  0.178  0.785  0.778  1.0
  O  O35  1  0.522  0.632  0.379  1.0
  O  O36  1  0.277  0.233  0.393  1.0
  O  O37  1  0.197  0.318  0.608  1.0
  O  O38  1  0.722  0.767  0.108  1.0
  O  O39  1  0.802  0.682  0.893  1.0
  O  O40  1  0.001  0.697  0.457  1.0
  O  O41  1  0.643  0.057  0.253  1.0
  O  O42  1  0.640  0.052  0.534  1.0
  O  O43  1  0.054  0.645  0.753  1.0
  O  O44  1  0.779  0.184  0.276  1.0
  O  O45  1  0.318  0.198  0.107  1.0
  O  O46  1  0.630  0.524  0.879  1.0
  O  O47  1  0.355  0.946  0.247  1.0
  O  O48  1  0.943  0.357  0.747  1.0
  O  O49  1  0.412  0.417  0.860  1.0
  O  O50  1  0.697  0.002  0.959  1.0
  O  O51  1  0.303  0.999  0.543  1.0
[/CIF]
.