The material structure described by Li3MnP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(18), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(2), one O(3), and one O(8) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(15), one O(18), one O(4), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the sixth Li site, Li(6) is bonded to one O(14), one O(16), one O(17), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(6)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,  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 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(17), one O(18), one O(2), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Mn(1)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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(17), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(5), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(6), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OLi2Mn2 tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) 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(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OLi2Mn2 tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(5), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(6), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Mn(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Mn(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3MnP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   7.121
_cell_length_c   7.899
_cell_angle_alpha   89.546
_cell_angle_beta   115.676
_cell_angle_gamma   92.189
_symmetry_Int_Tables_number   1
_cell_volume   347.820
_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  0.143  0.239  0.207  1.0
  Li  Li1  1  0.385  0.301  0.729  1.0
  Li  Li2  1  0.601  0.698  0.268  1.0
  Li  Li3  1  0.913  0.766  0.792  1.0
  Li  Li4  1  0.001  0.500  0.505  1.0
  Li  Li5  1  0.760  0.995  0.001  1.0
  Mn  Mn6  1  0.496  0.002  0.498  1.0
  Mn  Mn7  1  0.000  0.998  0.505  1.0
  P  P8  1  0.109  0.710  0.251  1.0
  P  P9  1  0.387  0.760  0.794  1.0
  P  P10  1  0.618  0.239  0.205  1.0
  P  P11  1  0.877  0.289  0.750  1.0
  O  O12  1  0.009  0.229  0.637  1.0
  O  O13  1  0.176  0.876  0.742  1.0
  O  O14  1  0.995  0.802  0.059  1.0
  O  O15  1  0.323  0.567  0.701  1.0
  O  O16  1  0.515  0.238  0.991  1.0
  O  O17  1  0.111  0.497  0.254  1.0
  O  O18  1  0.238  0.099  0.474  1.0
  O  O19  1  0.547  0.874  0.730  1.0
  O  O20  1  0.354  0.781  0.342  1.0
  O  O21  1  0.630  0.228  0.640  1.0
  O  O22  1  0.450  0.143  0.268  1.0
  O  O23  1  0.756  0.901  0.525  1.0
  O  O24  1  0.893  0.502  0.745  1.0
  O  O25  1  0.512  0.764  0.008  1.0
  O  O26  1  0.686  0.433  0.299  1.0
  O  O27  1  0.958  0.195  0.941  1.0
  O  O28  1  0.821  0.111  0.263  1.0
  O  O29  1  0.993  0.763  0.377  1.0
[/CIF]
.
The material structure described by Li3MnP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(17), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(15), one O(18), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(2), one O(3), and one O(8) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(15), one O(18), one O(4), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the sixth Li site, Li(6) is bonded to one O(14), one O(16), one O(17), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(6)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,  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 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(17), one O(18), one O(2), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Mn(1)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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(17), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(5), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(6), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OLi2Mn2 tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) 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(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OLi2Mn2 tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(5), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(6), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Mn(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Mn(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3MnP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   7.121
_cell_length_c   7.899
_cell_angle_alpha   89.546
_cell_angle_beta   115.676
_cell_angle_gamma   92.189
_symmetry_Int_Tables_number   1
_cell_volume   347.820
_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  0.143  0.239  0.207  1.0
  Li  Li1  1  0.385  0.301  0.729  1.0
  Li  Li2  1  0.601  0.698  0.268  1.0
  Li  Li3  1  0.913  0.766  0.792  1.0
  Li  Li4  1  0.001  0.500  0.505  1.0
  Li  Li5  1  0.760  0.995  0.001  1.0
  Mn  Mn6  1  0.496  0.002  0.498  1.0
  Mn  Mn7  1  0.000  0.998  0.505  1.0
  P  P8  1  0.109  0.710  0.251  1.0
  P  P9  1  0.387  0.760  0.794  1.0
  P  P10  1  0.618  0.239  0.205  1.0
  P  P11  1  0.877  0.289  0.750  1.0
  O  O12  1  0.009  0.229  0.637  1.0
  O  O13  1  0.176  0.876  0.742  1.0
  O  O14  1  0.995  0.802  0.059  1.0
  O  O15  1  0.323  0.567  0.701  1.0
  O  O16  1  0.515  0.238  0.991  1.0
  O  O17  1  0.111  0.497  0.254  1.0
  O  O18  1  0.238  0.099  0.474  1.0
  O  O19  1  0.547  0.874  0.730  1.0
  O  O20  1  0.354  0.781  0.342  1.0
  O  O21  1  0.630  0.228  0.640  1.0
  O  O22  1  0.450  0.143  0.268  1.0
  O  O23  1  0.756  0.901  0.525  1.0
  O  O24  1  0.893  0.502  0.745  1.0
  O  O25  1  0.512  0.764  0.008  1.0
  O  O26  1  0.686  0.433  0.299  1.0
  O  O27  1  0.958  0.195  0.941  1.0
  O  O28  1  0.821  0.111  0.263  1.0
  O  O29  1  0.993  0.763  0.377  1.0
[/CIF]
.