The compound described by Na2VBPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, 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(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one P(1) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Na2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   6.392
_cell_length_c   9.270
_cell_angle_alpha   89.987
_cell_angle_beta   86.449
_cell_angle_gamma   89.979
_symmetry_Int_Tables_number   1
_cell_volume   326.227
_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  0.274  0.250  0.917  1.0
  B  B1  1  0.726  0.750  0.082  1.0
  Na  Na2  1  0.763  0.004  0.789  1.0
  Na  Na3  1  0.763  0.496  0.789  1.0
  Na  Na4  1  0.237  0.504  0.211  1.0
  Na  Na5  1  0.237  0.996  0.211  1.0
  O  O6  1  0.694  0.750  0.944  1.0
  O  O7  1  0.306  0.250  0.056  1.0
  O  O8  1  0.050  0.250  0.846  1.0
  O  O9  1  0.950  0.750  0.154  1.0
  O  O10  1  0.459  0.250  0.800  1.0
  O  O11  1  0.541  0.750  0.200  1.0
  O  O12  1  0.875  0.250  0.579  1.0
  O  O13  1  0.126  0.750  0.421  1.0
  O  O14  1  0.549  0.750  0.521  1.0
  O  O15  1  0.451  0.251  0.479  1.0
  O  O16  1  0.200  0.945  0.652  1.0
  O  O17  1  0.200  0.555  0.652  1.0
  O  O18  1  0.800  0.445  0.348  1.0
  O  O19  1  0.799  0.055  0.348  1.0
  P  P20  1  0.271  0.750  0.557  1.0
  P  P21  1  0.729  0.250  0.443  1.0
  V  V22  1  0.222  0.250  0.662  1.0
  V  V23  1  0.778  0.750  0.338  1.0
[/CIF]
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The compound described by Na2VBPO7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, 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(7) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one V(1), and one P(1) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Na2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   6.392
_cell_length_c   9.270
_cell_angle_alpha   89.987
_cell_angle_beta   86.449
_cell_angle_gamma   89.979
_symmetry_Int_Tables_number   1
_cell_volume   326.227
_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  0.274  0.250  0.917  1.0
  B  B1  1  0.726  0.750  0.082  1.0
  Na  Na2  1  0.763  0.004  0.789  1.0
  Na  Na3  1  0.763  0.496  0.789  1.0
  Na  Na4  1  0.237  0.504  0.211  1.0
  Na  Na5  1  0.237  0.996  0.211  1.0
  O  O6  1  0.694  0.750  0.944  1.0
  O  O7  1  0.306  0.250  0.056  1.0
  O  O8  1  0.050  0.250  0.846  1.0
  O  O9  1  0.950  0.750  0.154  1.0
  O  O10  1  0.459  0.250  0.800  1.0
  O  O11  1  0.541  0.750  0.200  1.0
  O  O12  1  0.875  0.250  0.579  1.0
  O  O13  1  0.126  0.750  0.421  1.0
  O  O14  1  0.549  0.750  0.521  1.0
  O  O15  1  0.451  0.251  0.479  1.0
  O  O16  1  0.200  0.945  0.652  1.0
  O  O17  1  0.200  0.555  0.652  1.0
  O  O18  1  0.800  0.445  0.348  1.0
  O  O19  1  0.799  0.055  0.348  1.0
  P  P20  1  0.271  0.750  0.557  1.0
  P  P21  1  0.729  0.250  0.443  1.0
  V  V22  1  0.222  0.250  0.662  1.0
  V  V23  1  0.778  0.750  0.338  1.0
[/CIF]
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