The compound described by NaFe9B3Si6H2O31 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 9-coordinate geometry to one O(17), one O(18), one O(6), two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(16), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(17), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(15), two equivalent O(12), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(14), one O(16), one O(2), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17) and two equivalent O(16) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(14), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Si site, Si(2) is bonded to one O(1), one O(13), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the third Si site, Si(3) is bonded to one O(18), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. H(1) is bonded in a single-bond geometry to one O(11) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Si(2), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), one Fe(5), and one H(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Fe(3), one Fe(4), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(3) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one B(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(3), and one B(2) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(3) atoms. is represented by the CIF file [CIF]
data_NaFe9Si6B3H2O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.798
_cell_length_b   9.798
_cell_length_c   7.608
_cell_angle_alpha   74.869
_cell_angle_beta   74.869
_cell_angle_gamma   113.313
_symmetry_Int_Tables_number   1
_cell_volume   590.267
_cell_formula_units_Z   1
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  0.004  0.004  0.763  1.0
  Fe  Fe1  1  0.551  0.338  0.095  1.0
  Fe  Fe2  1  0.226  0.667  0.421  1.0
  Fe  Fe3  1  0.997  0.822  0.413  1.0
  Fe  Fe4  1  0.190  0.190  0.233  1.0
  Fe  Fe5  1  0.772  0.438  0.651  1.0
  Fe  Fe6  1  0.338  0.551  0.095  1.0
  Fe  Fe7  1  0.822  0.997  0.413  1.0
  Fe  Fe8  1  0.667  0.226  0.421  1.0
  Fe  Fe9  1  0.438  0.772  0.651  1.0
  Si  Si10  1  0.624  0.814  0.187  1.0
  Si  Si11  1  0.809  0.187  0.001  1.0
  Si  Si12  1  0.375  0.188  0.811  1.0
  Si  Si13  1  0.187  0.809  0.001  1.0
  Si  Si14  1  0.814  0.624  0.187  1.0
  Si  Si15  1  0.188  0.375  0.811  1.0
  B  B16  1  0.328  0.001  0.435  1.0
  B  B17  1  0.674  0.674  0.762  1.0
  B  B18  1  0.001  0.328  0.435  1.0
  H  H19  1  1.000  0.630  0.735  1.0
  H  H20  1  0.630  1.000  0.735  1.0
  O  O21  1  0.727  0.000  0.005  1.0
  O  O22  1  0.279  0.562  0.645  1.0
  O  O23  1  0.719  0.438  0.205  1.0
  O  O24  1  0.475  0.144  0.353  1.0
  O  O25  1  0.326  0.854  0.500  1.0
  O  O26  1  0.725  0.725  0.113  1.0
  O  O27  1  0.999  0.276  0.836  1.0
  O  O28  1  0.377  0.196  0.022  1.0
  O  O29  1  0.178  0.798  0.221  1.0
  O  O30  1  0.385  0.385  0.219  1.0
  O  O31  1  0.000  0.615  0.613  1.0
  O  O32  1  0.185  0.002  0.448  1.0
  O  O33  1  0.718  0.282  0.923  1.0
  O  O34  1  0.438  0.719  0.205  1.0
  O  O35  1  0.196  0.377  0.022  1.0
  O  O36  1  0.824  0.622  0.399  1.0
  O  O37  1  0.012  0.012  0.215  1.0
  O  O38  1  0.144  0.475  0.353  1.0
  O  O39  1  0.673  0.528  0.825  1.0
  O  O40  1  0.002  0.185  0.448  1.0
  O  O41  1  0.818  0.818  0.637  1.0
  O  O42  1  0.528  0.673  0.825  1.0
  O  O43  1  0.854  0.326  0.500  1.0
  O  O44  1  0.622  0.824  0.399  1.0
  O  O45  1  0.798  0.178  0.221  1.0
  O  O46  1  0.615  0.000  0.613  1.0
  O  O47  1  0.000  0.727  0.005  1.0
  O  O48  1  0.270  0.270  0.737  1.0
  O  O49  1  0.562  0.279  0.645  1.0
  O  O50  1  0.282  0.718  0.923  1.0
  O  O51  1  0.276  0.999  0.836  1.0
[/CIF]
.
The compound described by NaFe9B3Si6H2O31 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 9-coordinate geometry to one O(17), one O(18), one O(6), two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(16), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(17), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(15), two equivalent O(12), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(14), one O(16), one O(2), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17) and two equivalent O(16) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(14), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Si site, Si(2) is bonded to one O(1), one O(13), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the third Si site, Si(3) is bonded to one O(18), one O(2), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. H(1) is bonded in a single-bond geometry to one O(11) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Si(2), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Si(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), one Fe(5), and one H(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Fe(3), one Fe(4), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(3) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one B(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(3), and one B(2) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(3) atoms. is represented by the CIF file [CIF]
data_NaFe9Si6B3H2O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.798
_cell_length_b   9.798
_cell_length_c   7.608
_cell_angle_alpha   74.869
_cell_angle_beta   74.869
_cell_angle_gamma   113.313
_symmetry_Int_Tables_number   1
_cell_volume   590.267
_cell_formula_units_Z   1
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  0.004  0.004  0.763  1.0
  Fe  Fe1  1  0.551  0.338  0.095  1.0
  Fe  Fe2  1  0.226  0.667  0.421  1.0
  Fe  Fe3  1  0.997  0.822  0.413  1.0
  Fe  Fe4  1  0.190  0.190  0.233  1.0
  Fe  Fe5  1  0.772  0.438  0.651  1.0
  Fe  Fe6  1  0.338  0.551  0.095  1.0
  Fe  Fe7  1  0.822  0.997  0.413  1.0
  Fe  Fe8  1  0.667  0.226  0.421  1.0
  Fe  Fe9  1  0.438  0.772  0.651  1.0
  Si  Si10  1  0.624  0.814  0.187  1.0
  Si  Si11  1  0.809  0.187  0.001  1.0
  Si  Si12  1  0.375  0.188  0.811  1.0
  Si  Si13  1  0.187  0.809  0.001  1.0
  Si  Si14  1  0.814  0.624  0.187  1.0
  Si  Si15  1  0.188  0.375  0.811  1.0
  B  B16  1  0.328  0.001  0.435  1.0
  B  B17  1  0.674  0.674  0.762  1.0
  B  B18  1  0.001  0.328  0.435  1.0
  H  H19  1  1.000  0.630  0.735  1.0
  H  H20  1  0.630  1.000  0.735  1.0
  O  O21  1  0.727  0.000  0.005  1.0
  O  O22  1  0.279  0.562  0.645  1.0
  O  O23  1  0.719  0.438  0.205  1.0
  O  O24  1  0.475  0.144  0.353  1.0
  O  O25  1  0.326  0.854  0.500  1.0
  O  O26  1  0.725  0.725  0.113  1.0
  O  O27  1  0.999  0.276  0.836  1.0
  O  O28  1  0.377  0.196  0.022  1.0
  O  O29  1  0.178  0.798  0.221  1.0
  O  O30  1  0.385  0.385  0.219  1.0
  O  O31  1  0.000  0.615  0.613  1.0
  O  O32  1  0.185  0.002  0.448  1.0
  O  O33  1  0.718  0.282  0.923  1.0
  O  O34  1  0.438  0.719  0.205  1.0
  O  O35  1  0.196  0.377  0.022  1.0
  O  O36  1  0.824  0.622  0.399  1.0
  O  O37  1  0.012  0.012  0.215  1.0
  O  O38  1  0.144  0.475  0.353  1.0
  O  O39  1  0.673  0.528  0.825  1.0
  O  O40  1  0.002  0.185  0.448  1.0
  O  O41  1  0.818  0.818  0.637  1.0
  O  O42  1  0.528  0.673  0.825  1.0
  O  O43  1  0.854  0.326  0.500  1.0
  O  O44  1  0.622  0.824  0.399  1.0
  O  O45  1  0.798  0.178  0.221  1.0
  O  O46  1  0.615  0.000  0.613  1.0
  O  O47  1  0.000  0.727  0.005  1.0
  O  O48  1  0.270  0.270  0.737  1.0
  O  O49  1  0.562  0.279  0.645  1.0
  O  O50  1  0.282  0.718  0.923  1.0
  O  O51  1  0.276  0.999  0.836  1.0
[/CIF]
.