The crystal structure described by NaFe9B3Si6H2O31 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(20), one O(21), one O(27), one O(28), one O(31), one O(6), and one O(7) atom. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(19), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(18), one O(2), 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(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(9)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(16), one O(17), one O(21), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(15), one O(17), one O(20), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(16), one O(19), one O(23), and one O(29) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(14), one O(15), one O(18), one O(22), and one O(30) 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(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the seventh Fe site, Fe(7) is bonded to one O(17), one O(20), one O(21), one O(24), one O(25), and one O(26) 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(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(23), one O(25), one O(26), one O(29), one O(3), and one O(4) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the ninth Fe site, Fe(9) is bonded to one O(2), one O(22), one O(24), one O(26), one O(30), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three 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(19), one O(21), and one O(22) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(23) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(14), one O(24), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Si site, Si(2) is bonded to one O(1), one O(13), one O(25), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the third Si site, Si(3) is bonded to one O(28), one O(29), one O(31), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fourth Si site, Si(4) is bonded to one O(27), one O(30), one O(31), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the fifth Si site, Si(5) is bonded to one O(16), one O(27), 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(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the sixth Si site, Si(6) is bonded to one O(15), one O(2), one O(28), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)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°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(26) atom. There are thirty-one 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(9), and one Si(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(8), and one Si(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(8), 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(9), and one B(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Na(1), one Si(1), and one Si(5) atom. 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(6) 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(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. 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(2), one Fe(6), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Si(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Si(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one B(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one B(2) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(1), one Fe(4), one Fe(7), and one B(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Fe(3), one Fe(7), and one B(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(9), and one B(2) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one B(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(7), one Fe(9), and one Si(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Fe(7), one Fe(8), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Fe(7), one Fe(8), one Fe(9), and one H(2) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Na(1), one Si(4), and one Si(5) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Na(1), one Si(3), and one Si(6) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one Si(3) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(9), and one Si(4) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Si(3), and one Si(4) atom. is represented by the CIF file [CIF]
data_NaFe9Si6B3H2O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.825
_cell_length_b   9.804
_cell_length_c   9.806
_cell_angle_alpha   113.715
_cell_angle_beta   113.454
_cell_angle_gamma   113.489
_symmetry_Int_Tables_number   1
_cell_volume   592.457
_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  0.239  0.237  0.247  1.0
  Fe  Fe1  1  0.353  0.566  0.905  1.0
  Fe  Fe2  1  0.351  0.914  0.580  1.0
  Fe  Fe3  1  0.586  0.764  0.587  1.0
  Fe  Fe4  1  0.577  0.577  0.768  1.0
  Fe  Fe5  1  0.578  0.913  0.349  1.0
  Fe  Fe6  1  0.567  0.355  0.908  1.0
  Fe  Fe7  1  0.763  0.579  0.581  1.0
  Fe  Fe8  1  0.915  0.355  0.581  1.0
  Fe  Fe9  1  0.910  0.577  0.349  1.0
  Si  Si10  1  0.187  0.996  0.811  1.0
  Si  Si11  1  0.192  0.812  1.000  1.0
  Si  Si12  1  0.813  0.000  0.188  1.0
  Si  Si13  1  0.811  0.190  0.998  1.0
  Si  Si14  1  0.997  0.186  0.811  1.0
  Si  Si15  1  0.001  0.815  0.188  1.0
  B  B16  1  0.238  0.567  0.566  1.0
  B  B17  1  0.563  0.567  0.241  1.0
  B  B18  1  0.565  0.238  0.567  1.0
  H  H19  1  0.262  0.642  0.261  1.0
  H  H20  1  0.646  0.256  0.255  1.0
  O  O21  1  0.267  0.991  0.992  1.0
  O  O22  1  0.077  0.796  0.356  1.0
  O  O23  1  0.076  0.354  0.794  1.0
  O  O24  1  0.175  0.505  0.649  1.0
  O  O25  1  0.174  0.648  0.501  1.0
  O  O26  1  0.158  0.157  0.884  1.0
  O  O27  1  0.166  0.888  0.164  1.0
  O  O28  1  0.600  0.782  0.978  1.0
  O  O29  1  0.600  0.978  0.776  1.0
  O  O30  1  0.401  0.400  0.785  1.0
  O  O31  1  0.387  0.774  0.388  1.0
  O  O32  1  0.366  0.551  0.551  1.0
  O  O33  1  0.361  0.796  0.079  1.0
  O  O34  1  0.357  0.077  0.797  1.0
  O  O35  1  0.782  0.602  0.978  1.0
  O  O36  1  0.775  0.976  0.601  1.0
  O  O37  1  0.761  0.773  0.778  1.0
  O  O38  1  0.507  0.174  0.651  1.0
  O  O39  1  0.505  0.651  0.176  1.0
  O  O40  1  0.546  0.365  0.553  1.0
  O  O41  1  0.540  0.550  0.364  1.0
  O  O42  1  0.646  0.502  0.178  1.0
  O  O43  1  0.648  0.176  0.502  1.0
  O  O44  1  0.980  0.776  0.599  1.0
  O  O45  1  0.984  0.599  0.782  1.0
  O  O46  1  0.779  0.381  0.381  1.0
  O  O47  1  0.991  0.268  0.992  1.0
  O  O48  1  0.991  0.992  0.259  1.0
  O  O49  1  0.797  0.077  0.358  1.0
  O  O50  1  0.792  0.358  0.075  1.0
  O  O51  1  0.885  0.165  0.162  1.0
[/CIF]
.
The crystal structure described by NaFe9B3Si6H2O31 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(20), one O(21), one O(27), one O(28), one O(31), one O(6), and one O(7) atom. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(19), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(18), one O(2), 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(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(9)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(16), one O(17), one O(21), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(15), one O(17), one O(20), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(13), one O(16), one O(19), one O(23), and one O(29) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(14), one O(15), one O(18), one O(22), and one O(30) 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(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the seventh Fe site, Fe(7) is bonded to one O(17), one O(20), one O(21), one O(24), one O(25), and one O(26) 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(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(23), one O(25), one O(26), one O(29), one O(3), and one O(4) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the ninth Fe site, Fe(9) is bonded to one O(2), one O(22), one O(24), one O(26), one O(30), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three 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(19), one O(21), and one O(22) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(23) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(14), one O(24), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Si site, Si(2) is bonded to one O(1), one O(13), one O(25), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the third Si site, Si(3) is bonded to one O(28), one O(29), one O(31), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fourth Si site, Si(4) is bonded to one O(27), one O(30), one O(31), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the fifth Si site, Si(5) is bonded to one O(16), one O(27), 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(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the sixth Si site, Si(6) is bonded to one O(15), one O(2), one O(28), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(9)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°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(26) atom. There are thirty-one 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(9), and one Si(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(8), and one Si(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(8), 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(9), and one B(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Na(1), one Si(1), and one Si(5) atom. 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(6) 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(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(6) atom. 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(2), one Fe(6), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one Si(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Si(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one B(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one B(2) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(1), one Fe(4), one Fe(7), and one B(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Fe(3), one Fe(7), and one B(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(9), and one B(2) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one B(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(7), one Fe(9), and one Si(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Fe(7), one Fe(8), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Fe(7), one Fe(8), one Fe(9), and one H(2) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Na(1), one Si(4), and one Si(5) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Na(1), one Si(3), and one Si(6) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one Si(3) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(9), and one Si(4) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Si(3), and one Si(4) atom. is represented by the CIF file [CIF]
data_NaFe9Si6B3H2O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.825
_cell_length_b   9.804
_cell_length_c   9.806
_cell_angle_alpha   113.715
_cell_angle_beta   113.454
_cell_angle_gamma   113.489
_symmetry_Int_Tables_number   1
_cell_volume   592.457
_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  0.239  0.237  0.247  1.0
  Fe  Fe1  1  0.353  0.566  0.905  1.0
  Fe  Fe2  1  0.351  0.914  0.580  1.0
  Fe  Fe3  1  0.586  0.764  0.587  1.0
  Fe  Fe4  1  0.577  0.577  0.768  1.0
  Fe  Fe5  1  0.578  0.913  0.349  1.0
  Fe  Fe6  1  0.567  0.355  0.908  1.0
  Fe  Fe7  1  0.763  0.579  0.581  1.0
  Fe  Fe8  1  0.915  0.355  0.581  1.0
  Fe  Fe9  1  0.910  0.577  0.349  1.0
  Si  Si10  1  0.187  0.996  0.811  1.0
  Si  Si11  1  0.192  0.812  1.000  1.0
  Si  Si12  1  0.813  0.000  0.188  1.0
  Si  Si13  1  0.811  0.190  0.998  1.0
  Si  Si14  1  0.997  0.186  0.811  1.0
  Si  Si15  1  0.001  0.815  0.188  1.0
  B  B16  1  0.238  0.567  0.566  1.0
  B  B17  1  0.563  0.567  0.241  1.0
  B  B18  1  0.565  0.238  0.567  1.0
  H  H19  1  0.262  0.642  0.261  1.0
  H  H20  1  0.646  0.256  0.255  1.0
  O  O21  1  0.267  0.991  0.992  1.0
  O  O22  1  0.077  0.796  0.356  1.0
  O  O23  1  0.076  0.354  0.794  1.0
  O  O24  1  0.175  0.505  0.649  1.0
  O  O25  1  0.174  0.648  0.501  1.0
  O  O26  1  0.158  0.157  0.884  1.0
  O  O27  1  0.166  0.888  0.164  1.0
  O  O28  1  0.600  0.782  0.978  1.0
  O  O29  1  0.600  0.978  0.776  1.0
  O  O30  1  0.401  0.400  0.785  1.0
  O  O31  1  0.387  0.774  0.388  1.0
  O  O32  1  0.366  0.551  0.551  1.0
  O  O33  1  0.361  0.796  0.079  1.0
  O  O34  1  0.357  0.077  0.797  1.0
  O  O35  1  0.782  0.602  0.978  1.0
  O  O36  1  0.775  0.976  0.601  1.0
  O  O37  1  0.761  0.773  0.778  1.0
  O  O38  1  0.507  0.174  0.651  1.0
  O  O39  1  0.505  0.651  0.176  1.0
  O  O40  1  0.546  0.365  0.553  1.0
  O  O41  1  0.540  0.550  0.364  1.0
  O  O42  1  0.646  0.502  0.178  1.0
  O  O43  1  0.648  0.176  0.502  1.0
  O  O44  1  0.980  0.776  0.599  1.0
  O  O45  1  0.984  0.599  0.782  1.0
  O  O46  1  0.779  0.381  0.381  1.0
  O  O47  1  0.991  0.268  0.992  1.0
  O  O48  1  0.991  0.992  0.259  1.0
  O  O49  1  0.797  0.077  0.358  1.0
  O  O50  1  0.792  0.358  0.075  1.0
  O  O51  1  0.885  0.165  0.162  1.0
[/CIF]
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