The material described by Na2VBAsO7 crystallizes in the monoclinic P2_1/m space group. 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(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 As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), 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(1), 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(1), one V(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Na2VBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   6.583
_cell_length_c   9.371
_cell_angle_alpha   90.015
_cell_angle_beta   86.330
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   344.843
_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
  As  As0  1  0.278  0.750  0.558  1.0
  As  As1  1  0.722  0.250  0.442  1.0
  B  B2  1  0.277  0.250  0.921  1.0
  B  B3  1  0.723  0.750  0.079  1.0
  Na  Na4  1  0.764  0.009  0.797  1.0
  Na  Na5  1  0.764  0.491  0.798  1.0
  Na  Na6  1  0.236  0.509  0.202  1.0
  Na  Na7  1  0.236  0.991  0.203  1.0
  O  O8  1  0.689  0.750  0.942  1.0
  O  O9  1  0.311  0.250  0.058  1.0
  O  O10  1  0.054  0.250  0.854  1.0
  O  O11  1  0.946  0.750  0.146  1.0
  O  O12  1  0.457  0.250  0.804  1.0
  O  O13  1  0.543  0.750  0.196  1.0
  O  O14  1  0.872  0.250  0.595  1.0
  O  O15  1  0.128  0.750  0.405  1.0
  O  O16  1  0.584  0.751  0.523  1.0
  O  O17  1  0.416  0.249  0.477  1.0
  O  O18  1  0.194  0.955  0.665  1.0
  O  O19  1  0.195  0.545  0.664  1.0
  O  O20  1  0.805  0.455  0.336  1.0
  O  O21  1  0.806  0.045  0.336  1.0
  V  V22  1  0.218  0.250  0.669  1.0
  V  V23  1  0.782  0.750  0.331  1.0
[/CIF]
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The material described by Na2VBAsO7 crystallizes in the monoclinic P2_1/m space group. 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(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 As(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), 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(1), 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(1), one V(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Na2VBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   6.583
_cell_length_c   9.371
_cell_angle_alpha   90.015
_cell_angle_beta   86.330
_cell_angle_gamma   90.022
_symmetry_Int_Tables_number   1
_cell_volume   344.843
_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
  As  As0  1  0.278  0.750  0.558  1.0
  As  As1  1  0.722  0.250  0.442  1.0
  B  B2  1  0.277  0.250  0.921  1.0
  B  B3  1  0.723  0.750  0.079  1.0
  Na  Na4  1  0.764  0.009  0.797  1.0
  Na  Na5  1  0.764  0.491  0.798  1.0
  Na  Na6  1  0.236  0.509  0.202  1.0
  Na  Na7  1  0.236  0.991  0.203  1.0
  O  O8  1  0.689  0.750  0.942  1.0
  O  O9  1  0.311  0.250  0.058  1.0
  O  O10  1  0.054  0.250  0.854  1.0
  O  O11  1  0.946  0.750  0.146  1.0
  O  O12  1  0.457  0.250  0.804  1.0
  O  O13  1  0.543  0.750  0.196  1.0
  O  O14  1  0.872  0.250  0.595  1.0
  O  O15  1  0.128  0.750  0.405  1.0
  O  O16  1  0.584  0.751  0.523  1.0
  O  O17  1  0.416  0.249  0.477  1.0
  O  O18  1  0.194  0.955  0.665  1.0
  O  O19  1  0.195  0.545  0.664  1.0
  O  O20  1  0.805  0.455  0.336  1.0
  O  O21  1  0.806  0.045  0.336  1.0
  V  V22  1  0.218  0.250  0.669  1.0
  V  V23  1  0.782  0.750  0.331  1.0
[/CIF]
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