The material structure described by NaLiMnCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. Mn(1) is bonded to one O(2), one O(3), 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 Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   6.374
_cell_length_c   8.901
_cell_angle_alpha   89.998
_cell_angle_beta   91.405
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   301.122
_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  0.227  0.470  0.761  1.0
  Na  Na1  1  0.773  0.970  0.239  1.0
  Li  Li2  1  0.232  0.941  0.813  1.0
  Li  Li3  1  0.768  0.441  0.187  1.0
  Mn  Mn4  1  0.774  0.769  0.645  1.0
  Mn  Mn5  1  0.226  0.269  0.355  1.0
  P  P6  1  0.704  0.267  0.564  1.0
  P  P7  1  0.296  0.767  0.436  1.0
  C  C8  1  0.721  0.735  0.931  1.0
  C  C9  1  0.279  0.235  0.069  1.0
  O  O10  1  0.264  0.200  0.929  1.0
  O  O11  1  0.930  0.758  0.852  1.0
  O  O12  1  0.515  0.747  0.851  1.0
  O  O13  1  0.786  0.074  0.660  1.0
  O  O14  1  0.788  0.459  0.659  1.0
  O  O15  1  0.180  0.769  0.593  1.0
  O  O16  1  0.407  0.271  0.547  1.0
  O  O17  1  0.593  0.771  0.453  1.0
  O  O18  1  0.820  0.269  0.407  1.0
  O  O19  1  0.212  0.959  0.341  1.0
  O  O20  1  0.214  0.574  0.340  1.0
  O  O21  1  0.485  0.247  0.149  1.0
  O  O22  1  0.070  0.258  0.148  1.0
  O  O23  1  0.736  0.701  0.071  1.0
[/CIF]
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The material structure described by NaLiMnCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. Mn(1) is bonded to one O(2), one O(3), 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 Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Li(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   6.374
_cell_length_c   8.901
_cell_angle_alpha   89.998
_cell_angle_beta   91.405
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   301.122
_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  0.227  0.470  0.761  1.0
  Na  Na1  1  0.773  0.970  0.239  1.0
  Li  Li2  1  0.232  0.941  0.813  1.0
  Li  Li3  1  0.768  0.441  0.187  1.0
  Mn  Mn4  1  0.774  0.769  0.645  1.0
  Mn  Mn5  1  0.226  0.269  0.355  1.0
  P  P6  1  0.704  0.267  0.564  1.0
  P  P7  1  0.296  0.767  0.436  1.0
  C  C8  1  0.721  0.735  0.931  1.0
  C  C9  1  0.279  0.235  0.069  1.0
  O  O10  1  0.264  0.200  0.929  1.0
  O  O11  1  0.930  0.758  0.852  1.0
  O  O12  1  0.515  0.747  0.851  1.0
  O  O13  1  0.786  0.074  0.660  1.0
  O  O14  1  0.788  0.459  0.659  1.0
  O  O15  1  0.180  0.769  0.593  1.0
  O  O16  1  0.407  0.271  0.547  1.0
  O  O17  1  0.593  0.771  0.453  1.0
  O  O18  1  0.820  0.269  0.407  1.0
  O  O19  1  0.212  0.959  0.341  1.0
  O  O20  1  0.214  0.574  0.340  1.0
  O  O21  1  0.485  0.247  0.149  1.0
  O  O22  1  0.070  0.258  0.148  1.0
  O  O23  1  0.736  0.701  0.071  1.0
[/CIF]
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