The material described by Na3MnBSO7 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(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. 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 4-coordinate geometry to two equivalent Na(2), one Mn(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Mn(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3MnBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   6.950
_cell_length_c   9.120
_cell_angle_alpha   90.001
_cell_angle_beta   90.576
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   337.216
_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
  B  B0  1  0.736  0.750  0.937  1.0
  B  B1  1  0.264  0.250  0.063  1.0
  Mn  Mn2  1  0.765  0.750  0.661  1.0
  Mn  Mn3  1  0.234  0.250  0.339  1.0
  Na  Na4  1  0.746  0.250  0.937  1.0
  Na  Na5  1  0.254  0.750  0.063  1.0
  Na  Na6  1  0.244  0.991  0.768  1.0
  Na  Na7  1  0.244  0.509  0.768  1.0
  Na  Na8  1  0.756  0.491  0.232  1.0
  Na  Na9  1  0.756  0.009  0.232  1.0
  O  O10  1  0.286  0.250  0.914  1.0
  O  O11  1  0.714  0.750  0.086  1.0
  O  O12  1  0.968  0.750  0.865  1.0
  O  O13  1  0.032  0.250  0.135  1.0
  O  O14  1  0.524  0.750  0.843  1.0
  O  O15  1  0.476  0.250  0.157  1.0
  O  O16  1  0.429  0.250  0.555  1.0
  O  O17  1  0.571  0.750  0.445  1.0
  O  O18  1  0.162  0.750  0.563  1.0
  O  O19  1  0.838  0.250  0.437  1.0
  O  O20  1  0.781  0.077  0.669  1.0
  O  O21  1  0.781  0.423  0.669  1.0
  O  O22  1  0.219  0.577  0.331  1.0
  O  O23  1  0.219  0.923  0.331  1.0
  S  S24  1  0.708  0.250  0.581  1.0
  S  S25  1  0.292  0.750  0.419  1.0
[/CIF]
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The material described by Na3MnBSO7 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(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. 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 4-coordinate geometry to two equivalent Na(2), one Mn(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(2), one Mn(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mn(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3MnBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   6.950
_cell_length_c   9.120
_cell_angle_alpha   90.001
_cell_angle_beta   90.576
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   337.216
_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
  B  B0  1  0.736  0.750  0.937  1.0
  B  B1  1  0.264  0.250  0.063  1.0
  Mn  Mn2  1  0.765  0.750  0.661  1.0
  Mn  Mn3  1  0.234  0.250  0.339  1.0
  Na  Na4  1  0.746  0.250  0.937  1.0
  Na  Na5  1  0.254  0.750  0.063  1.0
  Na  Na6  1  0.244  0.991  0.768  1.0
  Na  Na7  1  0.244  0.509  0.768  1.0
  Na  Na8  1  0.756  0.491  0.232  1.0
  Na  Na9  1  0.756  0.009  0.232  1.0
  O  O10  1  0.286  0.250  0.914  1.0
  O  O11  1  0.714  0.750  0.086  1.0
  O  O12  1  0.968  0.750  0.865  1.0
  O  O13  1  0.032  0.250  0.135  1.0
  O  O14  1  0.524  0.750  0.843  1.0
  O  O15  1  0.476  0.250  0.157  1.0
  O  O16  1  0.429  0.250  0.555  1.0
  O  O17  1  0.571  0.750  0.445  1.0
  O  O18  1  0.162  0.750  0.563  1.0
  O  O19  1  0.838  0.250  0.437  1.0
  O  O20  1  0.781  0.077  0.669  1.0
  O  O21  1  0.781  0.423  0.669  1.0
  O  O22  1  0.219  0.577  0.331  1.0
  O  O23  1  0.219  0.923  0.331  1.0
  S  S24  1  0.708  0.250  0.581  1.0
  S  S25  1  0.292  0.750  0.419  1.0
[/CIF]
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