The crystal structure described by Na3VBSiO7 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 4-coordinate geometry to one O(1), one O(2), 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. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Si(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Na3VSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.344
_cell_length_b   6.626
_cell_length_c   8.922
_cell_angle_alpha   89.998
_cell_angle_beta   91.633
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   315.782
_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  0.733  0.750  0.934  1.0
  B  B1  1  0.267  0.250  0.066  1.0
  Na  Na2  1  0.765  0.250  0.915  1.0
  Na  Na3  1  0.235  0.750  0.085  1.0
  Na  Na4  1  0.254  0.004  0.747  1.0
  Na  Na5  1  0.254  0.496  0.747  1.0
  Na  Na6  1  0.746  0.504  0.253  1.0
  Na  Na7  1  0.746  0.996  0.253  1.0
  O  O8  1  0.319  0.250  0.919  1.0
  O  O9  1  0.681  0.750  0.081  1.0
  O  O10  1  0.970  0.750  0.872  1.0
  O  O11  1  0.031  0.250  0.128  1.0
  O  O12  1  0.544  0.750  0.817  1.0
  O  O13  1  0.456  0.250  0.183  1.0
  O  O14  1  0.426  0.250  0.517  1.0
  O  O15  1  0.574  0.750  0.483  1.0
  O  O16  1  0.106  0.750  0.579  1.0
  O  O17  1  0.894  0.250  0.421  1.0
  O  O18  1  0.790  0.053  0.677  1.0
  O  O19  1  0.790  0.447  0.677  1.0
  O  O20  1  0.210  0.553  0.323  1.0
  O  O21  1  0.210  0.947  0.323  1.0
  Si  Si22  1  0.723  0.250  0.573  1.0
  Si  Si23  1  0.277  0.750  0.427  1.0
  V  V24  1  0.789  0.750  0.662  1.0
  V  V25  1  0.211  0.250  0.338  1.0
[/CIF]
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The crystal structure described by Na3VBSiO7 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 4-coordinate geometry to one O(1), one O(2), 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. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Si(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one V(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Na3VSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.344
_cell_length_b   6.626
_cell_length_c   8.922
_cell_angle_alpha   89.998
_cell_angle_beta   91.633
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   315.782
_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  0.733  0.750  0.934  1.0
  B  B1  1  0.267  0.250  0.066  1.0
  Na  Na2  1  0.765  0.250  0.915  1.0
  Na  Na3  1  0.235  0.750  0.085  1.0
  Na  Na4  1  0.254  0.004  0.747  1.0
  Na  Na5  1  0.254  0.496  0.747  1.0
  Na  Na6  1  0.746  0.504  0.253  1.0
  Na  Na7  1  0.746  0.996  0.253  1.0
  O  O8  1  0.319  0.250  0.919  1.0
  O  O9  1  0.681  0.750  0.081  1.0
  O  O10  1  0.970  0.750  0.872  1.0
  O  O11  1  0.031  0.250  0.128  1.0
  O  O12  1  0.544  0.750  0.817  1.0
  O  O13  1  0.456  0.250  0.183  1.0
  O  O14  1  0.426  0.250  0.517  1.0
  O  O15  1  0.574  0.750  0.483  1.0
  O  O16  1  0.106  0.750  0.579  1.0
  O  O17  1  0.894  0.250  0.421  1.0
  O  O18  1  0.790  0.053  0.677  1.0
  O  O19  1  0.790  0.447  0.677  1.0
  O  O20  1  0.210  0.553  0.323  1.0
  O  O21  1  0.210  0.947  0.323  1.0
  Si  Si22  1  0.723  0.250  0.573  1.0
  Si  Si23  1  0.277  0.750  0.427  1.0
  V  V24  1  0.789  0.750  0.662  1.0
  V  V25  1  0.211  0.250  0.338  1.0
[/CIF]
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