The material described by Li3Mn2(P2O7)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), and one O(9) atom to form distorted LiO4 tetrahedra 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(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-75°. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(13), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  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. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   7.004
_cell_length_c   8.337
_cell_angle_alpha   89.676
_cell_angle_beta   88.727
_cell_angle_gamma   71.749
_symmetry_Int_Tables_number   1
_cell_volume   281.167
_cell_formula_units_Z   1
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  0.168  0.340  0.146  1.0
  Li  Li1  1  0.276  0.909  0.836  1.0
  Li  Li2  1  0.825  0.660  0.638  1.0
  Mn  Mn3  1  0.225  0.269  0.492  1.0
  Mn  Mn4  1  0.796  0.729  0.011  1.0
  P  P5  1  0.393  0.474  0.809  1.0
  P  P6  1  0.214  0.919  0.218  1.0
  P  P7  1  0.801  0.084  0.700  1.0
  P  P8  1  0.598  0.523  0.323  1.0
  O  O9  1  0.080  0.124  0.662  1.0
  O  O10  1  0.151  0.121  0.309  1.0
  O  O11  1  0.200  0.493  0.954  1.0
  O  O12  1  0.235  0.477  0.651  1.0
  O  O13  1  0.387  0.403  0.325  1.0
  O  O14  1  0.624  0.073  0.560  1.0
  O  O15  1  0.626  0.257  0.825  1.0
  O  O16  1  0.416  0.759  0.339  1.0
  O  O17  1  0.375  0.930  0.061  1.0
  O  O18  1  0.543  0.634  0.803  1.0
  O  O19  1  0.753  0.493  0.161  1.0
  O  O20  1  0.787  0.485  0.467  1.0
  O  O21  1  0.884  0.889  0.801  1.0
  O  O22  1  0.955  0.862  0.192  1.0
[/CIF]
.
The material described by Li3Mn2(P2O7)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), and one O(9) atom to form distorted LiO4 tetrahedra 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(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-75°. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(10), one O(12), one O(13), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  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. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   7.004
_cell_length_c   8.337
_cell_angle_alpha   89.676
_cell_angle_beta   88.727
_cell_angle_gamma   71.749
_symmetry_Int_Tables_number   1
_cell_volume   281.167
_cell_formula_units_Z   1
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  0.168  0.340  0.146  1.0
  Li  Li1  1  0.276  0.909  0.836  1.0
  Li  Li2  1  0.825  0.660  0.638  1.0
  Mn  Mn3  1  0.225  0.269  0.492  1.0
  Mn  Mn4  1  0.796  0.729  0.011  1.0
  P  P5  1  0.393  0.474  0.809  1.0
  P  P6  1  0.214  0.919  0.218  1.0
  P  P7  1  0.801  0.084  0.700  1.0
  P  P8  1  0.598  0.523  0.323  1.0
  O  O9  1  0.080  0.124  0.662  1.0
  O  O10  1  0.151  0.121  0.309  1.0
  O  O11  1  0.200  0.493  0.954  1.0
  O  O12  1  0.235  0.477  0.651  1.0
  O  O13  1  0.387  0.403  0.325  1.0
  O  O14  1  0.624  0.073  0.560  1.0
  O  O15  1  0.626  0.257  0.825  1.0
  O  O16  1  0.416  0.759  0.339  1.0
  O  O17  1  0.375  0.930  0.061  1.0
  O  O18  1  0.543  0.634  0.803  1.0
  O  O19  1  0.753  0.493  0.161  1.0
  O  O20  1  0.787  0.485  0.467  1.0
  O  O21  1  0.884  0.889  0.801  1.0
  O  O22  1  0.955  0.862  0.192  1.0
[/CIF]
.