The material described by Na2MnPHO3F4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted NaO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent P(1)O3F tetrahedra, and edges with two equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one F(1) and four equivalent F(3) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with two equivalent Na(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, and corners with two equivalent P(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. P(1) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form PO3F tetrahedra that share corners with two equivalent Mn(1)O2F4 octahedra and corners with four equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), two equivalent Mn(1), and one H(1) atom to form distorted FNaMn2H tetrahedra that share corners with two equivalent F(1)NaMn2H tetrahedra, corners with four equivalent F(3)Na3Mn tetrahedra, and edges with two equivalent F(3)Na3Mn tetrahedra. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Na(1) and one P(1) atom. In the third F site, F(3) is bonded to one Na(1), two equivalent Na(2), and one Mn(1) atom to form distorted FNa3Mn tetrahedra that share corners with two equivalent F(1)NaMn2H tetrahedra, corners with six equivalent F(3)Na3Mn tetrahedra,  an edgeedge with one F(3)Na3Mn tetrahedra, and  an edgeedge with one F(1)NaMn2H tetrahedra. is represented by the CIF card [CIF]
data_Na2MnPHO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   7.049
_cell_length_c   7.974
_cell_angle_alpha   89.985
_cell_angle_beta   90.005
_cell_angle_gamma   108.942
_symmetry_Int_Tables_number   1
_cell_volume   311.057
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.481  0.459  0.750  1.0
  Na  Na3  1  0.519  0.541  0.250  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.956  0.881  0.750  1.0
  P  P7  1  0.044  0.119  0.250  1.0
  H  H8  1  0.915  0.186  0.750  1.0
  H  H9  1  0.085  0.814  0.250  1.0
  O  O10  1  0.810  0.035  0.750  1.0
  O  O11  1  0.190  0.965  0.250  1.0
  O  O12  1  0.920  0.766  0.589  1.0
  O  O13  1  0.080  0.234  0.089  1.0
  O  O14  1  0.080  0.234  0.411  1.0
  O  O15  1  0.920  0.766  0.911  1.0
  F  F16  1  0.061  0.395  0.750  1.0
  F  F17  1  0.939  0.605  0.250  1.0
  F  F18  1  0.236  0.030  0.750  1.0
  F  F19  1  0.764  0.970  0.250  1.0
  F  F20  1  0.632  0.335  0.517  1.0
  F  F21  1  0.368  0.665  0.017  1.0
  F  F22  1  0.368  0.665  0.483  1.0
  F  F23  1  0.632  0.335  0.983  1.0
[/CIF]
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The material described by Na2MnPHO3F4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted NaO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent P(1)O3F tetrahedra, and edges with two equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one F(1) and four equivalent F(3) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with two equivalent Na(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, and corners with two equivalent P(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. P(1) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form PO3F tetrahedra that share corners with two equivalent Mn(1)O2F4 octahedra and corners with four equivalent Na(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(2), two equivalent Mn(1), and one H(1) atom to form distorted FNaMn2H tetrahedra that share corners with two equivalent F(1)NaMn2H tetrahedra, corners with four equivalent F(3)Na3Mn tetrahedra, and edges with two equivalent F(3)Na3Mn tetrahedra. In the second F site, F(2) is bonded in a 1-coordinate geometry to two equivalent Na(1) and one P(1) atom. In the third F site, F(3) is bonded to one Na(1), two equivalent Na(2), and one Mn(1) atom to form distorted FNa3Mn tetrahedra that share corners with two equivalent F(1)NaMn2H tetrahedra, corners with six equivalent F(3)Na3Mn tetrahedra,  an edgeedge with one F(3)Na3Mn tetrahedra, and  an edgeedge with one F(1)NaMn2H tetrahedra. is represented by the CIF card [CIF]
data_Na2MnPHO3F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   7.049
_cell_length_c   7.974
_cell_angle_alpha   89.985
_cell_angle_beta   90.005
_cell_angle_gamma   108.942
_symmetry_Int_Tables_number   1
_cell_volume   311.057
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.481  0.459  0.750  1.0
  Na  Na3  1  0.519  0.541  0.250  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.956  0.881  0.750  1.0
  P  P7  1  0.044  0.119  0.250  1.0
  H  H8  1  0.915  0.186  0.750  1.0
  H  H9  1  0.085  0.814  0.250  1.0
  O  O10  1  0.810  0.035  0.750  1.0
  O  O11  1  0.190  0.965  0.250  1.0
  O  O12  1  0.920  0.766  0.589  1.0
  O  O13  1  0.080  0.234  0.089  1.0
  O  O14  1  0.080  0.234  0.411  1.0
  O  O15  1  0.920  0.766  0.911  1.0
  F  F16  1  0.061  0.395  0.750  1.0
  F  F17  1  0.939  0.605  0.250  1.0
  F  F18  1  0.236  0.030  0.750  1.0
  F  F19  1  0.764  0.970  0.250  1.0
  F  F20  1  0.632  0.335  0.517  1.0
  F  F21  1  0.368  0.665  0.017  1.0
  F  F22  1  0.368  0.665  0.483  1.0
  F  F23  1  0.632  0.335  0.983  1.0
[/CIF]
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