The crystal structure described by Na2VBPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(4), one O(5), 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(12), one O(3), one O(6), and one O(8) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(4), one O(5), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(4), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one V(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one V(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Na(1), one V(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one V(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Na(3), one V(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   6.448
_cell_length_c   9.266
_cell_angle_alpha   89.984
_cell_angle_beta   86.530
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   326.241
_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  0.271  0.250  0.916  1.0
  B  B1  1  0.729  0.750  0.084  1.0
  Na  Na2  1  0.764  0.002  0.792  1.0
  Na  Na3  1  0.764  0.497  0.793  1.0
  Na  Na4  1  0.236  0.503  0.207  1.0
  Na  Na5  1  0.237  0.998  0.208  1.0
  O  O6  1  0.686  0.750  0.947  1.0
  O  O7  1  0.314  0.250  0.053  1.0
  O  O8  1  0.046  0.250  0.848  1.0
  O  O9  1  0.954  0.750  0.152  1.0
  O  O10  1  0.457  0.250  0.796  1.0
  O  O11  1  0.543  0.750  0.204  1.0
  O  O12  1  0.880  0.250  0.578  1.0
  O  O13  1  0.120  0.750  0.422  1.0
  O  O14  1  0.546  0.750  0.519  1.0
  O  O15  1  0.454  0.250  0.481  1.0
  O  O16  1  0.195  0.943  0.653  1.0
  O  O17  1  0.195  0.557  0.653  1.0
  O  O18  1  0.805  0.443  0.347  1.0
  O  O19  1  0.805  0.057  0.347  1.0
  P  P20  1  0.267  0.750  0.559  1.0
  P  P21  1  0.733  0.250  0.441  1.0
  V  V22  1  0.220  0.250  0.658  1.0
  V  V23  1  0.780  0.751  0.342  1.0
[/CIF]
.
The crystal structure described by Na2VBPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(4), one O(5), 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(12), one O(3), one O(6), and one O(8) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(4), one O(5), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(13), one O(3), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(4), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one V(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one V(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one V(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Na(1), one V(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one V(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Na(3), one V(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   6.448
_cell_length_c   9.266
_cell_angle_alpha   89.984
_cell_angle_beta   86.530
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   326.241
_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  0.271  0.250  0.916  1.0
  B  B1  1  0.729  0.750  0.084  1.0
  Na  Na2  1  0.764  0.002  0.792  1.0
  Na  Na3  1  0.764  0.497  0.793  1.0
  Na  Na4  1  0.236  0.503  0.207  1.0
  Na  Na5  1  0.237  0.998  0.208  1.0
  O  O6  1  0.686  0.750  0.947  1.0
  O  O7  1  0.314  0.250  0.053  1.0
  O  O8  1  0.046  0.250  0.848  1.0
  O  O9  1  0.954  0.750  0.152  1.0
  O  O10  1  0.457  0.250  0.796  1.0
  O  O11  1  0.543  0.750  0.204  1.0
  O  O12  1  0.880  0.250  0.578  1.0
  O  O13  1  0.120  0.750  0.422  1.0
  O  O14  1  0.546  0.750  0.519  1.0
  O  O15  1  0.454  0.250  0.481  1.0
  O  O16  1  0.195  0.943  0.653  1.0
  O  O17  1  0.195  0.557  0.653  1.0
  O  O18  1  0.805  0.443  0.347  1.0
  O  O19  1  0.805  0.057  0.347  1.0
  P  P20  1  0.267  0.750  0.559  1.0
  P  P21  1  0.733  0.250  0.441  1.0
  V  V22  1  0.220  0.250  0.658  1.0
  V  V23  1  0.780  0.751  0.342  1.0
[/CIF]
.