The compound described by NaBSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(3) atoms. In the second Na site, Na(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra, edges with three equivalent B(1)O4 tetrahedra, and  a faceface with one Na(3)O6 octahedra. In the third Na site, Na(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NaO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and  a faceface with one Na(2)O6 pentagonal pyramid. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 62-71°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and corners with four equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-84°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(3), one B(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one B(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Na(1), one B(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_NaSiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.135
_cell_length_b   8.135
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   446.229
_cell_formula_units_Z   6
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  0.000  0.000  0.231  1.0
  Na  Na1  1  0.333  0.667  0.269  1.0
  Na  Na2  1  0.667  0.333  0.768  1.0
  Na  Na3  1  0.667  0.333  0.201  1.0
  Na  Na4  1  0.000  0.000  0.731  1.0
  Na  Na5  1  0.333  0.667  0.701  1.0
  Si  Si6  1  0.682  0.661  0.513  1.0
  Si  Si7  1  0.339  0.022  0.513  1.0
  Si  Si8  1  0.318  0.339  0.013  1.0
  Si  Si9  1  0.022  0.682  0.013  1.0
  Si  Si10  1  0.978  0.318  0.513  1.0
  Si  Si11  1  0.661  0.978  0.013  1.0
  B  B12  1  0.018  0.680  0.392  1.0
  B  B13  1  0.338  0.018  0.892  1.0
  B  B14  1  0.320  0.338  0.392  1.0
  B  B15  1  0.680  0.662  0.892  1.0
  B  B16  1  0.982  0.320  0.892  1.0
  B  B17  1  0.662  0.982  0.392  1.0
  O  O18  1  0.189  0.399  0.893  1.0
  O  O19  1  0.091  0.723  0.213  1.0
  O  O20  1  0.140  0.254  0.490  1.0
  O  O21  1  0.368  0.091  0.713  1.0
  O  O22  1  0.886  0.140  0.990  1.0
  O  O23  1  0.632  0.909  0.213  1.0
  O  O24  1  0.399  0.209  0.393  1.0
  O  O25  1  0.114  0.860  0.490  1.0
  O  O26  1  0.472  0.929  0.467  1.0
  O  O27  1  0.209  0.811  0.893  1.0
  O  O28  1  0.071  0.543  0.467  1.0
  O  O29  1  0.254  0.114  0.990  1.0
  O  O30  1  0.929  0.457  0.967  1.0
  O  O31  1  0.909  0.277  0.713  1.0
  O  O32  1  0.277  0.368  0.213  1.0
  O  O33  1  0.860  0.746  0.990  1.0
  O  O34  1  0.457  0.528  0.467  1.0
  O  O35  1  0.543  0.472  0.967  1.0
  O  O36  1  0.811  0.601  0.393  1.0
  O  O37  1  0.723  0.632  0.713  1.0
  O  O38  1  0.746  0.886  0.490  1.0
  O  O39  1  0.528  0.071  0.967  1.0
  O  O40  1  0.601  0.791  0.893  1.0
  O  O41  1  0.791  0.189  0.393  1.0
[/CIF]
.
The compound described by NaBSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(3) atoms. In the second Na site, Na(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent Si(1)O4 tetrahedra, edges with three equivalent B(1)O4 tetrahedra, and  a faceface with one Na(3)O6 octahedra. In the third Na site, Na(3) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NaO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and  a faceface with one Na(2)O6 pentagonal pyramid. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 62-71°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and corners with four equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-84°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(3), one B(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one B(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Na(1), one B(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_NaSiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.135
_cell_length_b   8.135
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   446.229
_cell_formula_units_Z   6
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  0.000  0.000  0.231  1.0
  Na  Na1  1  0.333  0.667  0.269  1.0
  Na  Na2  1  0.667  0.333  0.768  1.0
  Na  Na3  1  0.667  0.333  0.201  1.0
  Na  Na4  1  0.000  0.000  0.731  1.0
  Na  Na5  1  0.333  0.667  0.701  1.0
  Si  Si6  1  0.682  0.661  0.513  1.0
  Si  Si7  1  0.339  0.022  0.513  1.0
  Si  Si8  1  0.318  0.339  0.013  1.0
  Si  Si9  1  0.022  0.682  0.013  1.0
  Si  Si10  1  0.978  0.318  0.513  1.0
  Si  Si11  1  0.661  0.978  0.013  1.0
  B  B12  1  0.018  0.680  0.392  1.0
  B  B13  1  0.338  0.018  0.892  1.0
  B  B14  1  0.320  0.338  0.392  1.0
  B  B15  1  0.680  0.662  0.892  1.0
  B  B16  1  0.982  0.320  0.892  1.0
  B  B17  1  0.662  0.982  0.392  1.0
  O  O18  1  0.189  0.399  0.893  1.0
  O  O19  1  0.091  0.723  0.213  1.0
  O  O20  1  0.140  0.254  0.490  1.0
  O  O21  1  0.368  0.091  0.713  1.0
  O  O22  1  0.886  0.140  0.990  1.0
  O  O23  1  0.632  0.909  0.213  1.0
  O  O24  1  0.399  0.209  0.393  1.0
  O  O25  1  0.114  0.860  0.490  1.0
  O  O26  1  0.472  0.929  0.467  1.0
  O  O27  1  0.209  0.811  0.893  1.0
  O  O28  1  0.071  0.543  0.467  1.0
  O  O29  1  0.254  0.114  0.990  1.0
  O  O30  1  0.929  0.457  0.967  1.0
  O  O31  1  0.909  0.277  0.713  1.0
  O  O32  1  0.277  0.368  0.213  1.0
  O  O33  1  0.860  0.746  0.990  1.0
  O  O34  1  0.457  0.528  0.467  1.0
  O  O35  1  0.543  0.472  0.967  1.0
  O  O36  1  0.811  0.601  0.393  1.0
  O  O37  1  0.723  0.632  0.713  1.0
  O  O38  1  0.746  0.886  0.490  1.0
  O  O39  1  0.528  0.071  0.967  1.0
  O  O40  1  0.601  0.791  0.893  1.0
  O  O41  1  0.791  0.189  0.393  1.0
[/CIF]
.