The structure described by Na5LiMn2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(12) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Na(3)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Na(3)O7 pentagonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(3)O7 pentagonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one Na(3)O7 pentagonal bipyramid, and  an edgeedge with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and  a cornercorner with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(1), one Na(3), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(4), one Na(5), one Mn(2), and one C(2) atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Na(3), one Li(1), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(1), one Mn(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded to one Na(4), one Na(5), one Mn(2), and one P(2) atom to form distorted corner-sharing ONa2MnP tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Mn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5LiMn2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   8.982
_cell_length_c   10.387
_cell_angle_alpha   89.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.872
_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  0.250  0.083  0.629  1.0
  Na  Na1  1  0.254  0.084  0.130  1.0
  Na  Na2  1  0.001  0.256  0.374  1.0
  Na  Na3  1  0.001  0.259  0.874  1.0
  Na  Na4  1  0.500  0.258  0.873  1.0
  Na  Na5  1  0.501  0.744  0.626  1.0
  Na  Na6  1  0.501  0.741  0.126  1.0
  Na  Na7  1  1.000  0.742  0.127  1.0
  Na  Na8  1  0.750  0.917  0.371  1.0
  Na  Na9  1  0.754  0.916  0.870  1.0
  Li  Li10  1  0.482  0.274  0.365  1.0
  Li  Li11  1  0.982  0.726  0.635  1.0
  Mn  Mn12  1  0.748  0.360  0.636  1.0
  Mn  Mn13  1  0.747  0.363  0.143  1.0
  Mn  Mn14  1  0.248  0.640  0.364  1.0
  Mn  Mn15  1  0.247  0.637  0.857  1.0
  P  P16  1  0.248  0.413  0.598  1.0
  P  P17  1  0.249  0.413  0.104  1.0
  P  P18  1  0.748  0.587  0.402  1.0
  P  P19  1  0.749  0.587  0.896  1.0
  C  C20  1  0.757  0.055  0.617  1.0
  C  C21  1  0.749  0.061  0.118  1.0
  C  C22  1  0.257  0.945  0.383  1.0
  C  C23  1  0.249  0.939  0.882  1.0
  O  O24  1  0.274  0.089  0.392  1.0
  O  O25  1  0.250  0.083  0.893  1.0
  O  O26  1  0.750  0.118  0.730  1.0
  O  O27  1  0.751  0.123  0.231  1.0
  O  O28  1  0.746  0.138  0.515  1.0
  O  O29  1  0.747  0.145  0.016  1.0
  O  O30  1  0.065  0.318  0.635  1.0
  O  O31  1  0.432  0.329  0.650  1.0
  O  O32  1  0.064  0.321  0.144  1.0
  O  O33  1  0.432  0.320  0.150  1.0
  O  O34  1  0.265  0.423  0.448  1.0
  O  O35  1  0.732  0.426  0.347  1.0
  O  O36  1  0.253  0.429  0.954  1.0
  O  O37  1  0.751  0.430  0.835  1.0
  O  O38  1  0.232  0.574  0.653  1.0
  O  O39  1  0.765  0.577  0.552  1.0
  O  O40  1  0.251  0.570  0.165  1.0
  O  O41  1  0.753  0.571  0.046  1.0
  O  O42  1  0.565  0.682  0.365  1.0
  O  O43  1  0.932  0.671  0.350  1.0
  O  O44  1  0.564  0.679  0.856  1.0
  O  O45  1  0.932  0.680  0.850  1.0
  O  O46  1  0.246  0.862  0.485  1.0
  O  O47  1  0.247  0.855  0.984  1.0
  O  O48  1  0.250  0.882  0.270  1.0
  O  O49  1  0.251  0.877  0.769  1.0
  O  O50  1  0.774  0.911  0.608  1.0
  O  O51  1  0.750  0.917  0.107  1.0
[/CIF]
.
The structure described by Na5LiMn2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(12) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Na(3)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Na(3)O7 pentagonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Na(3)O7 pentagonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one Na(3)O7 pentagonal bipyramid, and  an edgeedge with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and  a cornercorner with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(5), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(1), one Na(3), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), one Mn(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), one Na(4), one Na(5), one Mn(2), and one C(2) atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Na(3), one Li(1), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Li(1), one Mn(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded to one Na(4), one Na(5), one Mn(2), and one P(2) atom to form distorted corner-sharing ONa2MnP tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Mn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5LiMn2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   8.982
_cell_length_c   10.387
_cell_angle_alpha   89.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.872
_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  0.250  0.083  0.629  1.0
  Na  Na1  1  0.254  0.084  0.130  1.0
  Na  Na2  1  0.001  0.256  0.374  1.0
  Na  Na3  1  0.001  0.259  0.874  1.0
  Na  Na4  1  0.500  0.258  0.873  1.0
  Na  Na5  1  0.501  0.744  0.626  1.0
  Na  Na6  1  0.501  0.741  0.126  1.0
  Na  Na7  1  1.000  0.742  0.127  1.0
  Na  Na8  1  0.750  0.917  0.371  1.0
  Na  Na9  1  0.754  0.916  0.870  1.0
  Li  Li10  1  0.482  0.274  0.365  1.0
  Li  Li11  1  0.982  0.726  0.635  1.0
  Mn  Mn12  1  0.748  0.360  0.636  1.0
  Mn  Mn13  1  0.747  0.363  0.143  1.0
  Mn  Mn14  1  0.248  0.640  0.364  1.0
  Mn  Mn15  1  0.247  0.637  0.857  1.0
  P  P16  1  0.248  0.413  0.598  1.0
  P  P17  1  0.249  0.413  0.104  1.0
  P  P18  1  0.748  0.587  0.402  1.0
  P  P19  1  0.749  0.587  0.896  1.0
  C  C20  1  0.757  0.055  0.617  1.0
  C  C21  1  0.749  0.061  0.118  1.0
  C  C22  1  0.257  0.945  0.383  1.0
  C  C23  1  0.249  0.939  0.882  1.0
  O  O24  1  0.274  0.089  0.392  1.0
  O  O25  1  0.250  0.083  0.893  1.0
  O  O26  1  0.750  0.118  0.730  1.0
  O  O27  1  0.751  0.123  0.231  1.0
  O  O28  1  0.746  0.138  0.515  1.0
  O  O29  1  0.747  0.145  0.016  1.0
  O  O30  1  0.065  0.318  0.635  1.0
  O  O31  1  0.432  0.329  0.650  1.0
  O  O32  1  0.064  0.321  0.144  1.0
  O  O33  1  0.432  0.320  0.150  1.0
  O  O34  1  0.265  0.423  0.448  1.0
  O  O35  1  0.732  0.426  0.347  1.0
  O  O36  1  0.253  0.429  0.954  1.0
  O  O37  1  0.751  0.430  0.835  1.0
  O  O38  1  0.232  0.574  0.653  1.0
  O  O39  1  0.765  0.577  0.552  1.0
  O  O40  1  0.251  0.570  0.165  1.0
  O  O41  1  0.753  0.571  0.046  1.0
  O  O42  1  0.565  0.682  0.365  1.0
  O  O43  1  0.932  0.671  0.350  1.0
  O  O44  1  0.564  0.679  0.856  1.0
  O  O45  1  0.932  0.680  0.850  1.0
  O  O46  1  0.246  0.862  0.485  1.0
  O  O47  1  0.247  0.855  0.984  1.0
  O  O48  1  0.250  0.882  0.270  1.0
  O  O49  1  0.251  0.877  0.769  1.0
  O  O50  1  0.774  0.911  0.608  1.0
  O  O51  1  0.750  0.917  0.107  1.0
[/CIF]
.