The material structure described by Na3LiMnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(4) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Na3LiMnBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   6.839
_cell_length_c   9.632
_cell_angle_alpha   89.988
_cell_angle_beta   93.419
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   346.573
_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  0.749  0.250  0.931  1.0
  Na  Na1  1  0.216  0.987  0.782  1.0
  Na  Na2  1  0.216  0.514  0.782  1.0
  Na  Na3  1  0.784  0.487  0.218  1.0
  Na  Na4  1  0.784  0.013  0.218  1.0
  Na  Na5  1  0.251  0.750  0.069  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.707  0.750  0.680  1.0
  Mn  Mn9  1  0.293  0.250  0.320  1.0
  B  B10  1  0.726  0.750  0.943  1.0
  B  B11  1  0.274  0.250  0.056  1.0
  P  P12  1  0.680  0.250  0.578  1.0
  P  P13  1  0.320  0.750  0.422  1.0
  O  O14  1  0.277  0.250  0.915  1.0
  O  O15  1  0.950  0.750  0.872  1.0
  O  O16  1  0.500  0.750  0.858  1.0
  O  O17  1  0.780  0.066  0.660  1.0
  O  O18  1  0.780  0.434  0.660  1.0
  O  O19  1  0.186  0.750  0.565  1.0
  O  O20  1  0.387  0.250  0.551  1.0
  O  O21  1  0.613  0.750  0.449  1.0
  O  O22  1  0.814  0.250  0.435  1.0
  O  O23  1  0.220  0.566  0.340  1.0
  O  O24  1  0.220  0.934  0.340  1.0
  O  O25  1  0.500  0.250  0.142  1.0
  O  O26  1  0.050  0.250  0.128  1.0
  O  O27  1  0.723  0.750  0.085  1.0
[/CIF]
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The material structure described by Na3LiMnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(4) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Na3LiMnBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.271
_cell_length_b   6.839
_cell_length_c   9.632
_cell_angle_alpha   89.988
_cell_angle_beta   93.419
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   346.573
_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  0.749  0.250  0.931  1.0
  Na  Na1  1  0.216  0.987  0.782  1.0
  Na  Na2  1  0.216  0.514  0.782  1.0
  Na  Na3  1  0.784  0.487  0.218  1.0
  Na  Na4  1  0.784  0.013  0.218  1.0
  Na  Na5  1  0.251  0.750  0.069  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.000  0.500  0.500  1.0
  Mn  Mn8  1  0.707  0.750  0.680  1.0
  Mn  Mn9  1  0.293  0.250  0.320  1.0
  B  B10  1  0.726  0.750  0.943  1.0
  B  B11  1  0.274  0.250  0.056  1.0
  P  P12  1  0.680  0.250  0.578  1.0
  P  P13  1  0.320  0.750  0.422  1.0
  O  O14  1  0.277  0.250  0.915  1.0
  O  O15  1  0.950  0.750  0.872  1.0
  O  O16  1  0.500  0.750  0.858  1.0
  O  O17  1  0.780  0.066  0.660  1.0
  O  O18  1  0.780  0.434  0.660  1.0
  O  O19  1  0.186  0.750  0.565  1.0
  O  O20  1  0.387  0.250  0.551  1.0
  O  O21  1  0.613  0.750  0.449  1.0
  O  O22  1  0.814  0.250  0.435  1.0
  O  O23  1  0.220  0.566  0.340  1.0
  O  O24  1  0.220  0.934  0.340  1.0
  O  O25  1  0.500  0.250  0.142  1.0
  O  O26  1  0.050  0.250  0.128  1.0
  O  O27  1  0.723  0.750  0.085  1.0
[/CIF]
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