The material structure described by Na3VSiCO7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(11) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(12) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), 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(4), one O(6), one O(7), one O(9), and two equivalent O(12) atoms to form distorted VO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(3), one O(5), one O(8), and two equivalent O(11) atoms to form distorted VO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra and corners with three equivalent Si(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(7), and two equivalent O(11) atoms to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the second Si site, Si(2) is bonded to one O(8), one O(9), and two equivalent O(12) atoms to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(4), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(4), one V(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(3), one V(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(3), one V(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(4), one V(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one V(1), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(4), one V(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to two equivalent Na(3), one V(1), and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to two equivalent Na(4), one V(2), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one V(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na3VSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   6.663
_cell_length_c   8.969
_cell_angle_alpha   90.000
_cell_angle_beta   92.483
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.244
_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
  C  C0  1  0.288  0.750  0.059  1.0
  C  C1  1  0.712  0.250  0.941  1.0
  Na  Na2  1  0.227  0.250  0.088  1.0
  Na  Na3  1  0.773  0.750  0.913  1.0
  Na  Na4  1  0.740  0.013  0.276  1.0
  Na  Na5  1  0.740  0.487  0.276  1.0
  Na  Na6  1  0.260  0.513  0.724  1.0
  Na  Na7  1  0.260  0.987  0.724  1.0
  O  O8  1  0.688  0.250  0.083  1.0
  O  O9  1  0.312  0.750  0.917  1.0
  O  O10  1  0.065  0.750  0.116  1.0
  O  O11  1  0.936  0.250  0.884  1.0
  O  O12  1  0.484  0.750  0.153  1.0
  O  O13  1  0.516  0.250  0.847  1.0
  O  O14  1  0.594  0.250  0.460  1.0
  O  O15  1  0.406  0.750  0.540  1.0
  O  O16  1  0.867  0.750  0.426  1.0
  O  O17  1  0.133  0.250  0.574  1.0
  O  O18  1  0.216  0.053  0.313  1.0
  O  O19  1  0.216  0.447  0.313  1.0
  O  O20  1  0.784  0.553  0.687  1.0
  O  O21  1  0.784  0.947  0.687  1.0
  Si  Si22  1  0.283  0.250  0.419  1.0
  Si  Si23  1  0.716  0.750  0.581  1.0
  V  V24  1  0.218  0.750  0.345  1.0
  V  V25  1  0.783  0.250  0.655  1.0
[/CIF]
.
The material structure described by Na3VSiCO7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(11) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(12) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), 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(4), one O(6), one O(7), one O(9), and two equivalent O(12) atoms to form distorted VO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(3), one O(5), one O(8), and two equivalent O(11) atoms to form distorted VO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra and corners with three equivalent Si(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(10), one O(7), and two equivalent O(11) atoms to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the second Si site, Si(2) is bonded to one O(8), one O(9), and two equivalent O(12) atoms to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(4), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(4), one V(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(3), one V(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(3), one V(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(4), one V(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one V(1), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(4), one V(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to two equivalent Na(3), one V(1), and one Si(2) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to two equivalent Na(4), one V(2), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one V(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na3VSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   6.663
_cell_length_c   8.969
_cell_angle_alpha   90.000
_cell_angle_beta   92.483
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.244
_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
  C  C0  1  0.288  0.750  0.059  1.0
  C  C1  1  0.712  0.250  0.941  1.0
  Na  Na2  1  0.227  0.250  0.088  1.0
  Na  Na3  1  0.773  0.750  0.913  1.0
  Na  Na4  1  0.740  0.013  0.276  1.0
  Na  Na5  1  0.740  0.487  0.276  1.0
  Na  Na6  1  0.260  0.513  0.724  1.0
  Na  Na7  1  0.260  0.987  0.724  1.0
  O  O8  1  0.688  0.250  0.083  1.0
  O  O9  1  0.312  0.750  0.917  1.0
  O  O10  1  0.065  0.750  0.116  1.0
  O  O11  1  0.936  0.250  0.884  1.0
  O  O12  1  0.484  0.750  0.153  1.0
  O  O13  1  0.516  0.250  0.847  1.0
  O  O14  1  0.594  0.250  0.460  1.0
  O  O15  1  0.406  0.750  0.540  1.0
  O  O16  1  0.867  0.750  0.426  1.0
  O  O17  1  0.133  0.250  0.574  1.0
  O  O18  1  0.216  0.053  0.313  1.0
  O  O19  1  0.216  0.447  0.313  1.0
  O  O20  1  0.784  0.553  0.687  1.0
  O  O21  1  0.784  0.947  0.687  1.0
  Si  Si22  1  0.283  0.250  0.419  1.0
  Si  Si23  1  0.716  0.750  0.581  1.0
  V  V24  1  0.218  0.750  0.345  1.0
  V  V25  1  0.783  0.250  0.655  1.0
[/CIF]
.