The material described by Li2Mn3(P2O7)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(1), one O(2), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(12), one O(13), and one O(14) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(5), and one O(6) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(14), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(1) 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(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Mn(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li2Mn3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   6.457
_cell_length_c   13.906
_cell_angle_alpha   86.131
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.864
_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  0.691  0.568  0.951  1.0
  Li  Li1  1  0.823  0.014  0.567  1.0
  Li  Li2  1  0.323  0.986  0.433  1.0
  Li  Li3  1  0.191  0.432  0.049  1.0
  Mn  Mn4  1  0.017  0.830  0.901  1.0
  Mn  Mn5  1  0.379  0.270  0.725  1.0
  Mn  Mn6  1  0.856  0.547  0.612  1.0
  Mn  Mn7  1  0.356  0.453  0.388  1.0
  Mn  Mn8  1  0.879  0.730  0.275  1.0
  Mn  Mn9  1  0.517  0.170  0.099  1.0
  P  P10  1  0.694  0.103  0.891  1.0
  P  P11  1  0.013  0.362  0.827  1.0
  P  P12  1  0.192  0.875  0.675  1.0
  P  P13  1  0.484  0.650  0.583  1.0
  P  P14  1  0.984  0.350  0.417  1.0
  P  P15  1  0.692  0.125  0.325  1.0
  P  P16  1  0.513  0.638  0.173  1.0
  P  P17  1  0.194  0.897  0.109  1.0
  O  O18  1  0.631  0.252  0.966  1.0
  O  O19  1  0.707  0.875  0.927  1.0
  O  O20  1  0.915  0.150  0.876  1.0
  O  O21  1  0.921  0.532  0.882  1.0
  O  O22  1  0.215  0.340  0.846  1.0
  O  O23  1  0.605  0.149  0.794  1.0
  O  O24  1  0.176  0.888  0.784  1.0
  O  O25  1  0.969  0.368  0.720  1.0
  O  O26  1  0.333  0.680  0.666  1.0
  O  O27  1  0.540  0.423  0.609  1.0
  O  O28  1  0.286  0.065  0.626  1.0
  O  O29  1  0.649  0.789  0.595  1.0
  O  O30  1  0.016  0.819  0.624  1.0
  O  O31  1  0.390  0.690  0.485  1.0
  O  O32  1  0.890  0.310  0.515  1.0
  O  O33  1  0.516  0.181  0.376  1.0
  O  O34  1  0.149  0.211  0.405  1.0
  O  O35  1  0.786  0.935  0.374  1.0
  O  O36  1  0.040  0.577  0.391  1.0
  O  O37  1  0.833  0.320  0.334  1.0
  O  O38  1  0.469  0.632  0.280  1.0
  O  O39  1  0.676  0.112  0.216  1.0
  O  O40  1  0.105  0.851  0.206  1.0
  O  O41  1  0.715  0.660  0.154  1.0
  O  O42  1  0.421  0.468  0.118  1.0
  O  O43  1  0.415  0.850  0.124  1.0
  O  O44  1  0.207  0.125  0.073  1.0
  O  O45  1  0.131  0.748  0.034  1.0
[/CIF]
.
The material described by Li2Mn3(P2O7)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a T-shaped geometry to one O(1), one O(2), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(12), one O(13), and one O(14) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(5), and one O(6) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(14), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(1) 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(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one P(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Mn(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li2Mn3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   6.457
_cell_length_c   13.906
_cell_angle_alpha   86.131
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.864
_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  0.691  0.568  0.951  1.0
  Li  Li1  1  0.823  0.014  0.567  1.0
  Li  Li2  1  0.323  0.986  0.433  1.0
  Li  Li3  1  0.191  0.432  0.049  1.0
  Mn  Mn4  1  0.017  0.830  0.901  1.0
  Mn  Mn5  1  0.379  0.270  0.725  1.0
  Mn  Mn6  1  0.856  0.547  0.612  1.0
  Mn  Mn7  1  0.356  0.453  0.388  1.0
  Mn  Mn8  1  0.879  0.730  0.275  1.0
  Mn  Mn9  1  0.517  0.170  0.099  1.0
  P  P10  1  0.694  0.103  0.891  1.0
  P  P11  1  0.013  0.362  0.827  1.0
  P  P12  1  0.192  0.875  0.675  1.0
  P  P13  1  0.484  0.650  0.583  1.0
  P  P14  1  0.984  0.350  0.417  1.0
  P  P15  1  0.692  0.125  0.325  1.0
  P  P16  1  0.513  0.638  0.173  1.0
  P  P17  1  0.194  0.897  0.109  1.0
  O  O18  1  0.631  0.252  0.966  1.0
  O  O19  1  0.707  0.875  0.927  1.0
  O  O20  1  0.915  0.150  0.876  1.0
  O  O21  1  0.921  0.532  0.882  1.0
  O  O22  1  0.215  0.340  0.846  1.0
  O  O23  1  0.605  0.149  0.794  1.0
  O  O24  1  0.176  0.888  0.784  1.0
  O  O25  1  0.969  0.368  0.720  1.0
  O  O26  1  0.333  0.680  0.666  1.0
  O  O27  1  0.540  0.423  0.609  1.0
  O  O28  1  0.286  0.065  0.626  1.0
  O  O29  1  0.649  0.789  0.595  1.0
  O  O30  1  0.016  0.819  0.624  1.0
  O  O31  1  0.390  0.690  0.485  1.0
  O  O32  1  0.890  0.310  0.515  1.0
  O  O33  1  0.516  0.181  0.376  1.0
  O  O34  1  0.149  0.211  0.405  1.0
  O  O35  1  0.786  0.935  0.374  1.0
  O  O36  1  0.040  0.577  0.391  1.0
  O  O37  1  0.833  0.320  0.334  1.0
  O  O38  1  0.469  0.632  0.280  1.0
  O  O39  1  0.676  0.112  0.216  1.0
  O  O40  1  0.105  0.851  0.206  1.0
  O  O41  1  0.715  0.660  0.154  1.0
  O  O42  1  0.421  0.468  0.118  1.0
  O  O43  1  0.415  0.850  0.124  1.0
  O  O44  1  0.207  0.125  0.073  1.0
  O  O45  1  0.131  0.748  0.034  1.0
[/CIF]
.