The material described by NaV(SO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(10), two equivalent O(14), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with four equivalent S(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second Na site, Na(2) is bonded to one O(12), one O(13), one O(16), one O(2), one O(3), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(15) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(4)O4 tetrahedra, corners with four equivalent S(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(14), one O(15), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, corners with two equivalent S(3)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(13), two equivalent O(6), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra, corners with four equivalent S(4)O4 tetrahedra, and edges with two equivalent Na(2)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(12), two equivalent O(16), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent S(3)O4 tetrahedra, corners with four equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(2)O6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the second S site, S(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-65°. In the third S site, S(3) is bonded to one O(11), one O(15), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the fourth S site, S(4) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(3) and one S(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one S(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one S(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one S(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one S(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one V(1), and one S(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one S(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one V(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one S(1) atom. is represented by the CIF card [CIF]
data_NaV(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.877
_cell_length_b   4.878
_cell_length_c   7.288
_cell_angle_alpha   89.845
_cell_angle_beta   89.959
_cell_angle_gamma   115.195
_symmetry_Int_Tables_number   1
_cell_volume   156.881
_cell_formula_units_Z   1
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  1.000  1.000  0.500  1.0
  O  O1  1  0.282  0.719  0.400  1.0
  O  O2  1  0.718  0.281  0.600  1.0
  O  O3  1  0.761  0.241  0.935  1.0
  O  O4  1  0.239  0.759  0.065  1.0
  O  O5  1  0.233  0.303  0.202  1.0
  O  O6  1  0.698  0.771  0.201  1.0
  O  O7  1  0.767  0.697  0.798  1.0
  O  O8  1  0.302  0.229  0.799  1.0
  S  S9  1  0.644  0.356  0.780  1.0
  S  S10  1  0.356  0.644  0.220  1.0
  V  V11  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by NaV(SO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(10), two equivalent O(14), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with four equivalent S(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second Na site, Na(2) is bonded to one O(12), one O(13), one O(16), one O(2), one O(3), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(15) atoms to form distorted NaO6 octahedra that share corners with two equivalent S(4)O4 tetrahedra, corners with four equivalent S(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(14), one O(15), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, corners with two equivalent S(3)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, and  an edgeedge with one Na(3)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(13), two equivalent O(6), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra, corners with four equivalent S(4)O4 tetrahedra, and edges with two equivalent Na(2)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(12), two equivalent O(16), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent S(3)O4 tetrahedra, corners with four equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(2)O6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, and corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the second S site, S(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Na(1)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-65°. In the third S site, S(3) is bonded to one O(11), one O(15), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Na(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the fourth S site, S(4) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Na(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-65°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(3) and one S(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one S(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one S(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one S(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one S(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(3), one V(1), and one S(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one S(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one V(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one S(1) atom. is represented by the CIF card [CIF]
data_NaV(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.877
_cell_length_b   4.878
_cell_length_c   7.288
_cell_angle_alpha   89.845
_cell_angle_beta   89.959
_cell_angle_gamma   115.195
_symmetry_Int_Tables_number   1
_cell_volume   156.881
_cell_formula_units_Z   1
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  1.000  1.000  0.500  1.0
  O  O1  1  0.282  0.719  0.400  1.0
  O  O2  1  0.718  0.281  0.600  1.0
  O  O3  1  0.761  0.241  0.935  1.0
  O  O4  1  0.239  0.759  0.065  1.0
  O  O5  1  0.233  0.303  0.202  1.0
  O  O6  1  0.698  0.771  0.201  1.0
  O  O7  1  0.767  0.697  0.798  1.0
  O  O8  1  0.302  0.229  0.799  1.0
  S  S9  1  0.644  0.356  0.780  1.0
  S  S10  1  0.356  0.644  0.220  1.0
  V  V11  1  0.000  0.000  0.000  1.0
[/CIF]
.