The compound described by Na2MnBSO7 crystallizes in the monoclinic P2_1/m space group. Na(1) 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. Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) 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(5), one O(6), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Mn(1), and one B(1) atom to form distorted edge-sharing ONa2MnB trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Mn(1), and one B(1) atom to form distorted edge-sharing ONa2MnB tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), 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(1), one Mn(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Na2MnBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   5.304
_cell_length_c   9.033
_cell_angle_alpha   87.968
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.276
_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  0.496  0.762  0.793  1.0
  Na  Na1  1  0.004  0.762  0.793  1.0
  Na  Na2  1  0.504  0.238  0.207  1.0
  Na  Na3  1  0.996  0.238  0.207  1.0
  Mn  Mn4  1  0.250  0.225  0.656  1.0
  Mn  Mn5  1  0.750  0.775  0.344  1.0
  B  B6  1  0.250  0.274  0.923  1.0
  B  B7  1  0.750  0.726  0.077  1.0
  S  S8  1  0.750  0.272  0.573  1.0
  S  S9  1  0.250  0.728  0.427  1.0
  O  O10  1  0.750  0.701  0.933  1.0
  O  O11  1  0.250  0.044  0.847  1.0
  O  O12  1  0.250  0.470  0.811  1.0
  O  O13  1  0.922  0.206  0.660  1.0
  O  O14  1  0.578  0.206  0.660  1.0
  O  O15  1  0.250  0.862  0.570  1.0
  O  O16  1  0.750  0.553  0.536  1.0
  O  O17  1  0.250  0.447  0.464  1.0
  O  O18  1  0.750  0.138  0.430  1.0
  O  O19  1  0.422  0.794  0.340  1.0
  O  O20  1  0.078  0.794  0.340  1.0
  O  O21  1  0.750  0.530  0.189  1.0
  O  O22  1  0.750  0.956  0.153  1.0
  O  O23  1  0.250  0.299  0.067  1.0
[/CIF]
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The compound described by Na2MnBSO7 crystallizes in the monoclinic P2_1/m space group. Na(1) 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. Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) 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(5), one O(6), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Mn(1), and one B(1) atom to form distorted edge-sharing ONa2MnB trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Mn(1), and one B(1) atom to form distorted edge-sharing ONa2MnB tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), 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(1), one Mn(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Na2MnBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   5.304
_cell_length_c   9.033
_cell_angle_alpha   87.968
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.276
_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  0.496  0.762  0.793  1.0
  Na  Na1  1  0.004  0.762  0.793  1.0
  Na  Na2  1  0.504  0.238  0.207  1.0
  Na  Na3  1  0.996  0.238  0.207  1.0
  Mn  Mn4  1  0.250  0.225  0.656  1.0
  Mn  Mn5  1  0.750  0.775  0.344  1.0
  B  B6  1  0.250  0.274  0.923  1.0
  B  B7  1  0.750  0.726  0.077  1.0
  S  S8  1  0.750  0.272  0.573  1.0
  S  S9  1  0.250  0.728  0.427  1.0
  O  O10  1  0.750  0.701  0.933  1.0
  O  O11  1  0.250  0.044  0.847  1.0
  O  O12  1  0.250  0.470  0.811  1.0
  O  O13  1  0.922  0.206  0.660  1.0
  O  O14  1  0.578  0.206  0.660  1.0
  O  O15  1  0.250  0.862  0.570  1.0
  O  O16  1  0.750  0.553  0.536  1.0
  O  O17  1  0.250  0.447  0.464  1.0
  O  O18  1  0.750  0.138  0.430  1.0
  O  O19  1  0.422  0.794  0.340  1.0
  O  O20  1  0.078  0.794  0.340  1.0
  O  O21  1  0.750  0.530  0.189  1.0
  O  O22  1  0.750  0.956  0.153  1.0
  O  O23  1  0.250  0.299  0.067  1.0
[/CIF]
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