The material described by NaLi2MnCPO7 crystallizes in the triclinic P-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. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. 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 three equivalent Li(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(2), and one C(1) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(4)Li2MnP tetrahedra and  an edgeedge with one O(6)NaLiMnP tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Li(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent O(1)NaLi2C tetrahedra and corners with three equivalent O(6)NaLiMnP tetrahedra. 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 to one Na(1), one Li(2), one Mn(1), and one P(1) atom to form distorted ONaLiMnP tetrahedra that share corners with three equivalent O(4)Li2MnP tetrahedra and  an edgeedge with one O(1)NaLi2C tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.106
_cell_length_b   6.784
_cell_length_c   8.769
_cell_angle_alpha   97.181
_cell_angle_beta   92.271
_cell_angle_gamma   90.617
_symmetry_Int_Tables_number   1
_cell_volume   301.058
_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
  C  C0  1  0.733  0.768  0.965  1.0
  C  C1  1  0.267  0.232  0.035  1.0
  Li  Li2  1  0.732  0.179  0.910  1.0
  Li  Li3  1  0.268  0.821  0.090  1.0
  Li  Li4  1  0.227  0.068  0.706  1.0
  Li  Li5  1  0.773  0.932  0.294  1.0
  Mn  Mn6  1  0.779  0.772  0.647  1.0
  Mn  Mn7  1  0.221  0.228  0.353  1.0
  Na  Na8  1  0.250  0.525  0.761  1.0
  Na  Na9  1  0.750  0.475  0.239  1.0
  O  O10  1  0.350  0.246  0.898  1.0
  O  O11  1  0.650  0.754  0.102  1.0
  O  O12  1  0.979  0.764  0.935  1.0
  O  O13  1  0.021  0.236  0.065  1.0
  O  O14  1  0.558  0.790  0.855  1.0
  O  O15  1  0.442  0.210  0.145  1.0
  O  O16  1  0.827  0.100  0.690  1.0
  O  O17  1  0.173  0.900  0.310  1.0
  O  O18  1  0.811  0.461  0.660  1.0
  O  O19  1  0.189  0.539  0.340  1.0
  O  O20  1  0.413  0.239  0.574  1.0
  O  O21  1  0.587  0.761  0.426  1.0
  O  O22  1  0.183  0.792  0.582  1.0
  O  O23  1  0.817  0.208  0.418  1.0
  P  P24  1  0.719  0.254  0.584  1.0
  P  P25  1  0.281  0.746  0.416  1.0
[/CIF]
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The material described by NaLi2MnCPO7 crystallizes in the triclinic P-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. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. 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 three equivalent Li(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(2), and one C(1) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(4)Li2MnP tetrahedra and  an edgeedge with one O(6)NaLiMnP tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Li(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent O(1)NaLi2C tetrahedra and corners with three equivalent O(6)NaLiMnP tetrahedra. 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 to one Na(1), one Li(2), one Mn(1), and one P(1) atom to form distorted ONaLiMnP tetrahedra that share corners with three equivalent O(4)Li2MnP tetrahedra and  an edgeedge with one O(1)NaLi2C tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_NaLi2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.106
_cell_length_b   6.784
_cell_length_c   8.769
_cell_angle_alpha   97.181
_cell_angle_beta   92.271
_cell_angle_gamma   90.617
_symmetry_Int_Tables_number   1
_cell_volume   301.058
_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
  C  C0  1  0.733  0.768  0.965  1.0
  C  C1  1  0.267  0.232  0.035  1.0
  Li  Li2  1  0.732  0.179  0.910  1.0
  Li  Li3  1  0.268  0.821  0.090  1.0
  Li  Li4  1  0.227  0.068  0.706  1.0
  Li  Li5  1  0.773  0.932  0.294  1.0
  Mn  Mn6  1  0.779  0.772  0.647  1.0
  Mn  Mn7  1  0.221  0.228  0.353  1.0
  Na  Na8  1  0.250  0.525  0.761  1.0
  Na  Na9  1  0.750  0.475  0.239  1.0
  O  O10  1  0.350  0.246  0.898  1.0
  O  O11  1  0.650  0.754  0.102  1.0
  O  O12  1  0.979  0.764  0.935  1.0
  O  O13  1  0.021  0.236  0.065  1.0
  O  O14  1  0.558  0.790  0.855  1.0
  O  O15  1  0.442  0.210  0.145  1.0
  O  O16  1  0.827  0.100  0.690  1.0
  O  O17  1  0.173  0.900  0.310  1.0
  O  O18  1  0.811  0.461  0.660  1.0
  O  O19  1  0.189  0.539  0.340  1.0
  O  O20  1  0.413  0.239  0.574  1.0
  O  O21  1  0.587  0.761  0.426  1.0
  O  O22  1  0.183  0.792  0.582  1.0
  O  O23  1  0.817  0.208  0.418  1.0
  P  P24  1  0.719  0.254  0.584  1.0
  P  P25  1  0.281  0.746  0.416  1.0
[/CIF]
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