The material described by NaLiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(5), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(2), one O(8), and one O(9) atom. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(2), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(13), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), 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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(2) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Mn(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Li(1), one Mn(1), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Na(2), one Li(1), one Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Li(2), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(4) atom. is represented by the CIF card [CIF]
data_NaLiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.699
_cell_length_c   7.046
_cell_angle_alpha   67.025
_cell_angle_beta   85.598
_cell_angle_gamma   83.494
_symmetry_Int_Tables_number   1
_cell_volume   286.296
_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
  Na  Na0  1  0.861  0.269  0.149  1.0
  Na  Na1  1  0.157  0.666  0.887  1.0
  Li  Li2  1  0.646  0.658  0.036  1.0
  Li  Li3  1  0.110  0.001  0.485  1.0
  Mn  Mn4  1  0.661  0.130  0.751  1.0
  Mn  Mn5  1  0.355  0.910  0.208  1.0
  P  P6  1  0.855  0.777  0.255  1.0
  P  P7  1  0.603  0.660  0.656  1.0
  P  P8  1  0.383  0.352  0.345  1.0
  P  P9  1  0.153  0.220  0.754  1.0
  O  O10  1  0.918  0.614  0.156  1.0
  O  O11  1  0.001  0.086  0.705  1.0
  O  O12  1  0.769  0.638  0.482  1.0
  O  O13  1  0.688  0.802  0.752  1.0
  O  O14  1  0.678  0.939  0.131  1.0
  O  O15  1  0.601  0.425  0.815  1.0
  O  O16  1  0.596  0.258  0.424  1.0
  O  O17  1  0.401  0.761  0.551  1.0
  O  O18  1  0.388  0.586  0.178  1.0
  O  O19  1  0.335  0.060  0.866  1.0
  O  O20  1  0.275  0.204  0.274  1.0
  O  O21  1  0.242  0.382  0.532  1.0
  O  O22  1  0.023  0.904  0.281  1.0
  O  O23  1  0.058  0.365  0.858  1.0
[/CIF]
.
The material described by NaLiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(5), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(2), one O(8), and one O(9) atom. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(2), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(13), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), 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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(2) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Mn(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Li(1), one Mn(1), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(2), one Li(2), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Na(2), one Li(1), one Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Li(2), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(4) atom. is represented by the CIF card [CIF]
data_NaLiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.699
_cell_length_c   7.046
_cell_angle_alpha   67.025
_cell_angle_beta   85.598
_cell_angle_gamma   83.494
_symmetry_Int_Tables_number   1
_cell_volume   286.296
_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
  Na  Na0  1  0.861  0.269  0.149  1.0
  Na  Na1  1  0.157  0.666  0.887  1.0
  Li  Li2  1  0.646  0.658  0.036  1.0
  Li  Li3  1  0.110  0.001  0.485  1.0
  Mn  Mn4  1  0.661  0.130  0.751  1.0
  Mn  Mn5  1  0.355  0.910  0.208  1.0
  P  P6  1  0.855  0.777  0.255  1.0
  P  P7  1  0.603  0.660  0.656  1.0
  P  P8  1  0.383  0.352  0.345  1.0
  P  P9  1  0.153  0.220  0.754  1.0
  O  O10  1  0.918  0.614  0.156  1.0
  O  O11  1  0.001  0.086  0.705  1.0
  O  O12  1  0.769  0.638  0.482  1.0
  O  O13  1  0.688  0.802  0.752  1.0
  O  O14  1  0.678  0.939  0.131  1.0
  O  O15  1  0.601  0.425  0.815  1.0
  O  O16  1  0.596  0.258  0.424  1.0
  O  O17  1  0.401  0.761  0.551  1.0
  O  O18  1  0.388  0.586  0.178  1.0
  O  O19  1  0.335  0.060  0.866  1.0
  O  O20  1  0.275  0.204  0.274  1.0
  O  O21  1  0.242  0.382  0.532  1.0
  O  O22  1  0.023  0.904  0.281  1.0
  O  O23  1  0.058  0.365  0.858  1.0
[/CIF]
.