The material described by NaV6O13 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(13), one O(9), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(14), one O(18), two equivalent O(16), two equivalent O(19), and two equivalent O(22) atoms. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(20), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(21), one O(3), one O(5), and two equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(24), one O(3), one O(6), one O(8), and two equivalent O(4) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(10), one O(25), one O(4), one O(7), and two equivalent O(6) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(18), and two equivalent O(9) atoms. In the sixth V site, V(6) is bonded to one O(11), one O(14), one O(17), one O(8), and two equivalent O(13) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the seventh V site, V(7) is bonded to one O(10), one O(13), one O(16), one O(19), and two equivalent O(14) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eighth V site, V(8) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(9), and two equivalent O(18) atoms. In the ninth V site, V(9) is bonded in a 6-coordinate geometry to one O(17), one O(2), one O(20), one O(23), and two equivalent O(21) atoms. In the tenth V site, V(10) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(24), one O(3), and two equivalent O(23) atoms. In the eleventh V site, V(11) is bonded in a 6-coordinate geometry to one O(22), one O(24), one O(26), one O(6), and two equivalent O(25) atoms. In the twelfth V site, V(12) is bonded to one O(15), one O(20), one O(25), one O(7), and two equivalent O(26) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one V(1), one V(9), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(10), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one V(2) atom. In the sixth O site, O(6) is bonded to one V(11), one V(3), and two equivalent V(4) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(1), one V(12), and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one V(8), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded in a linear geometry to one V(4) and one V(7) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one V(5), and one V(6) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(1) and one V(8) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(7), and two equivalent V(6) atoms. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one V(6), and two equivalent V(7) atoms. In the fifteenth O site, O(15) is bonded in a linear geometry to one V(12) and one V(5) atom. In the sixteenth O site, O(16) is bonded to two equivalent Na(2), one V(7), and one V(8) atom to form distorted ONa2V2 trigonal pyramids that share corners with two equivalent O(16)Na2V2 trigonal pyramids and edges with two equivalent O(18)NaV3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a linear geometry to one V(6) and one V(9) atom. In the eighteenth O site, O(18) is bonded to one Na(2), one V(5), and two equivalent V(8) atoms to form distorted ONaV3 trigonal pyramids that share corners with two equivalent O(18)NaV3 trigonal pyramids and edges with two equivalent O(16)Na2V2 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(10), and one V(7) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one V(1), one V(12), and one V(9) atom. In the twenty-first O site, O(21) is bonded to one V(10), one V(2), and two equivalent V(9) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(2) and one V(11) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one V(9) and two equivalent V(10) atoms. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one V(10), one V(11), and one V(3) atom. In the twenty-fifth O site, O(25) is bonded to one V(12), one V(4), and two equivalent V(11) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded in a T-shaped geometry to one V(11) and two equivalent V(12) atoms. is represented by the CIF card [CIF]
data_NaV6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.752
_cell_length_b   11.536
_cell_length_c   12.120
_cell_angle_alpha   68.765
_cell_angle_beta   90.084
_cell_angle_gamma   80.642
_symmetry_Int_Tables_number   1
_cell_volume   481.409
_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
  Na  Na0  1  0.172  0.653  0.718  1.0
  Na  Na1  1  0.824  0.348  0.280  1.0
  V  V2  1  0.047  0.897  0.959  1.0
  V  V3  1  0.563  0.874  0.773  1.0
  V  V4  1  0.573  0.857  0.484  1.0
  V  V5  1  0.074  0.858  0.284  1.0
  V  V6  1  0.773  0.452  0.921  1.0
  V  V7  1  0.753  0.488  0.605  1.0
  V  V8  1  0.223  0.513  0.388  1.0
  V  V9  1  0.227  0.550  0.073  1.0
  V  V10  1  0.930  0.142  0.715  1.0
  V  V11  1  0.430  0.142  0.516  1.0
  V  V12  1  0.439  0.126  0.228  1.0
  V  V13  1  0.951  0.102  0.042  1.0
  O  O14  1  0.555  0.888  0.934  1.0
  O  O15  1  0.040  0.921  0.782  1.0
  O  O16  1  0.545  0.914  0.601  1.0
  O  O17  1  0.066  0.874  0.444  1.0
  O  O18  1  0.641  0.718  0.810  1.0
  O  O19  1  0.554  0.898  0.306  1.0
  O  O20  1  0.043  0.917  0.108  1.0
  O  O21  1  0.653  0.699  0.554  1.0
  O  O22  1  0.252  0.495  0.932  1.0
  O  O23  1  0.151  0.696  0.325  1.0
  O  O24  1  0.749  0.497  0.765  1.0
  O  O25  1  0.146  0.708  0.026  1.0
  O  O26  1  0.246  0.505  0.571  1.0
  O  O27  1  0.753  0.497  0.429  1.0
  O  O28  1  0.852  0.296  0.973  1.0
  O  O29  1  0.254  0.503  0.245  1.0
  O  O30  1  0.849  0.302  0.675  1.0
  O  O31  1  0.751  0.499  0.065  1.0
  O  O32  1  0.348  0.301  0.446  1.0
  O  O33  1  0.960  0.081  0.892  1.0
  O  O34  1  0.451  0.101  0.694  1.0
  O  O35  1  0.359  0.282  0.192  1.0
  O  O36  1  0.938  0.125  0.555  1.0
  O  O37  1  0.460  0.085  0.399  1.0
  O  O38  1  0.963  0.078  0.219  1.0
  O  O39  1  0.445  0.114  0.067  1.0
[/CIF]
.
The material described by NaV6O13 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(13), one O(9), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(14), one O(18), two equivalent O(16), two equivalent O(19), and two equivalent O(22) atoms. There are twelve inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(2), one O(20), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(21), one O(3), one O(5), and two equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(24), one O(3), one O(6), one O(8), and two equivalent O(4) atoms. In the fourth V site, V(4) is bonded in a 6-coordinate geometry to one O(10), one O(25), one O(4), one O(7), and two equivalent O(6) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(18), and two equivalent O(9) atoms. In the sixth V site, V(6) is bonded to one O(11), one O(14), one O(17), one O(8), and two equivalent O(13) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the seventh V site, V(7) is bonded to one O(10), one O(13), one O(16), one O(19), and two equivalent O(14) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eighth V site, V(8) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(9), and two equivalent O(18) atoms. In the ninth V site, V(9) is bonded in a 6-coordinate geometry to one O(17), one O(2), one O(20), one O(23), and two equivalent O(21) atoms. In the tenth V site, V(10) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(24), one O(3), and two equivalent O(23) atoms. In the eleventh V site, V(11) is bonded in a 6-coordinate geometry to one O(22), one O(24), one O(26), one O(6), and two equivalent O(25) atoms. In the twelfth V site, V(12) is bonded to one O(15), one O(20), one O(25), one O(7), and two equivalent O(26) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one V(1), one V(9), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(10), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one V(2) atom. In the sixth O site, O(6) is bonded to one V(11), one V(3), and two equivalent V(4) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(1), one V(12), and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one V(8), and two equivalent V(5) atoms. In the tenth O site, O(10) is bonded in a linear geometry to one V(4) and one V(7) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one V(5), and one V(6) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(1) and one V(8) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(7), and two equivalent V(6) atoms. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one V(6), and two equivalent V(7) atoms. In the fifteenth O site, O(15) is bonded in a linear geometry to one V(12) and one V(5) atom. In the sixteenth O site, O(16) is bonded to two equivalent Na(2), one V(7), and one V(8) atom to form distorted ONa2V2 trigonal pyramids that share corners with two equivalent O(16)Na2V2 trigonal pyramids and edges with two equivalent O(18)NaV3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a linear geometry to one V(6) and one V(9) atom. In the eighteenth O site, O(18) is bonded to one Na(2), one V(5), and two equivalent V(8) atoms to form distorted ONaV3 trigonal pyramids that share corners with two equivalent O(18)NaV3 trigonal pyramids and edges with two equivalent O(16)Na2V2 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Na(2), one V(10), and one V(7) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one V(1), one V(12), and one V(9) atom. In the twenty-first O site, O(21) is bonded to one V(10), one V(2), and two equivalent V(9) atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(2) and one V(11) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one V(9) and two equivalent V(10) atoms. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one V(10), one V(11), and one V(3) atom. In the twenty-fifth O site, O(25) is bonded to one V(12), one V(4), and two equivalent V(11) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded in a T-shaped geometry to one V(11) and two equivalent V(12) atoms. is represented by the CIF card [CIF]
data_NaV6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.752
_cell_length_b   11.536
_cell_length_c   12.120
_cell_angle_alpha   68.765
_cell_angle_beta   90.084
_cell_angle_gamma   80.642
_symmetry_Int_Tables_number   1
_cell_volume   481.409
_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
  Na  Na0  1  0.172  0.653  0.718  1.0
  Na  Na1  1  0.824  0.348  0.280  1.0
  V  V2  1  0.047  0.897  0.959  1.0
  V  V3  1  0.563  0.874  0.773  1.0
  V  V4  1  0.573  0.857  0.484  1.0
  V  V5  1  0.074  0.858  0.284  1.0
  V  V6  1  0.773  0.452  0.921  1.0
  V  V7  1  0.753  0.488  0.605  1.0
  V  V8  1  0.223  0.513  0.388  1.0
  V  V9  1  0.227  0.550  0.073  1.0
  V  V10  1  0.930  0.142  0.715  1.0
  V  V11  1  0.430  0.142  0.516  1.0
  V  V12  1  0.439  0.126  0.228  1.0
  V  V13  1  0.951  0.102  0.042  1.0
  O  O14  1  0.555  0.888  0.934  1.0
  O  O15  1  0.040  0.921  0.782  1.0
  O  O16  1  0.545  0.914  0.601  1.0
  O  O17  1  0.066  0.874  0.444  1.0
  O  O18  1  0.641  0.718  0.810  1.0
  O  O19  1  0.554  0.898  0.306  1.0
  O  O20  1  0.043  0.917  0.108  1.0
  O  O21  1  0.653  0.699  0.554  1.0
  O  O22  1  0.252  0.495  0.932  1.0
  O  O23  1  0.151  0.696  0.325  1.0
  O  O24  1  0.749  0.497  0.765  1.0
  O  O25  1  0.146  0.708  0.026  1.0
  O  O26  1  0.246  0.505  0.571  1.0
  O  O27  1  0.753  0.497  0.429  1.0
  O  O28  1  0.852  0.296  0.973  1.0
  O  O29  1  0.254  0.503  0.245  1.0
  O  O30  1  0.849  0.302  0.675  1.0
  O  O31  1  0.751  0.499  0.065  1.0
  O  O32  1  0.348  0.301  0.446  1.0
  O  O33  1  0.960  0.081  0.892  1.0
  O  O34  1  0.451  0.101  0.694  1.0
  O  O35  1  0.359  0.282  0.192  1.0
  O  O36  1  0.938  0.125  0.555  1.0
  O  O37  1  0.460  0.085  0.399  1.0
  O  O38  1  0.963  0.078  0.219  1.0
  O  O39  1  0.445  0.114  0.067  1.0
[/CIF]
.