The compound described by Na2VCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1); one O(13,15); one O(17); and one O(5,7) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(14,16); one O(18); one O(2); and one O(6,8) atom. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(13,15); one O(19); one O(3); and one O(5,7) atom. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one O(14,16); one O(20); one O(4); and one O(6,8) atom. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(1); one O(18); one O(21,23); one O(25); and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10); one O(17); one O(2); one O(22,24); and one O(26) atom. In the seventh Na site, Na(7) is bonded in a 5-coordinate geometry to one O(12); one O(20); one O(22,24); one O(27); and one O(3) atom. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(11); one O(19); one O(21,23); one O(28); and one O(4) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10); one O(13,15); one O(18); one O(21,23); one O(28); and one O(6,8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12); one O(14,16); one O(19); one O(21,23); one O(26); and one O(6,8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third V site, V(3) is bonded to one O(14,16); one O(17); one O(22,24); one O(27); one O(5,7); and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11); one O(13,15); one O(20); one O(22,24); one O(25); and one O(5,7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(4); one O(5,7); and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10); one O(3); and one O(6,8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11); one O(2); and one O(5,7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1); one O(12); and one O(6,8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13,15); one O(17); one O(21,23); and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the second P site, P(2) is bonded to one O(14,16); one O(18); one O(22,24); and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the third P site, P(3) is bonded to one O(13,15); one O(19); one O(21,23); and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the fourth P site, P(4) is bonded to one O(14,16); one O(20); one O(22,24); and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(5), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(6), and one C(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Na(7), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Na(8), and one C(1) atom. In the fifth O site, O(5,7) is bonded in a 3-coordinate geometry to one Na(3), one V(3), and one C(1) atom. In the sixth O site, O(6,8) is bonded in a 3-coordinate geometry to one Na(4), one V(1), and one C(2) atom. In the seventh O site, O(9) is bonded in a 3-coordinate geometry to one Na(5), one V(3), and one C(1) atom. In the eighth O site, O(10) is bonded in a 3-coordinate geometry to one Na(6), one V(1), and one C(2) atom. In the ninth O site, O(11) is bonded in a 3-coordinate geometry to one Na(8), one V(4), and one C(3) atom. In the tenth O site, O(12) is bonded in a 3-coordinate geometry to one Na(7), one V(2), and one C(4) atom. In the eleventh O site, O(13,15) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the twelfth O site, O(14,16) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one P(2) atom. In the thirteenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one V(3), and one P(1) atom. In the fourteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one V(1), and one P(2) atom. In the fifteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one V(2), and one P(3) atom. In the sixteenth O site, O(20) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one V(4), and one P(4) atom. In the seventeenth O site, O(21,23) is bonded in a 3-coordinate geometry to one Na(5), one V(1), and one P(3) atom. In the eighteenth O site, O(22,24) is bonded in a 3-coordinate geometry to one Na(6), one V(3), and one P(4) atom. In the nineteenth O site, O(25) is bonded in a 3-coordinate geometry to one Na(5), one V(4), and one P(1) atom. In the twentieth O site, O(26) is bonded in a 3-coordinate geometry to one Na(6), one V(2), and one P(2) atom. In the twenty-first O site, O(27) is bonded in a 3-coordinate geometry to one Na(7), one V(3), and one P(3) atom. In the twenty-second O site, O(28) is bonded in a 3-coordinate geometry to one Na(8), one V(1), and one P(4) atom. is represented by the CIF file [CIF]
data_Na2VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   6.502
_cell_length_c   8.997
_cell_angle_alpha   90.001
_cell_angle_beta   87.478
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   311.475
_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  0.705  0.750  0.067  1.0
  C  C1  1  0.296  0.250  0.933  1.0
  Na  Na2  1  0.779  0.232  0.083  1.0
  Na  Na3  1  0.221  0.732  0.917  1.0
  Na  Na4  1  0.259  0.465  0.275  1.0
  Na  Na5  1  0.741  0.965  0.725  1.0
  O  O6  1  0.339  0.266  0.070  1.0
  O  O7  1  0.661  0.766  0.930  1.0
  O  O8  1  0.934  0.756  0.117  1.0
  O  O9  1  0.067  0.256  0.883  1.0
  O  O10  1  0.526  0.730  0.172  1.0
  O  O11  1  0.474  0.230  0.828  1.0
  O  O12  1  0.772  0.065  0.321  1.0
  O  O13  1  0.228  0.565  0.679  1.0
  O  O14  1  0.798  0.441  0.324  1.0
  O  O15  1  0.202  0.941  0.676  1.0
  O  O16  1  0.116  0.742  0.436  1.0
  O  O17  1  0.884  0.242  0.564  1.0
  O  O18  1  0.442  0.269  0.471  1.0
  O  O19  1  0.558  0.769  0.529  1.0
  P  P20  1  0.725  0.253  0.425  1.0
  P  P21  1  0.275  0.753  0.575  1.0
  V  V22  1  0.782  0.759  0.338  1.0
  V  V23  1  0.218  0.259  0.662  1.0
[/CIF]
.
The compound described by Na2VCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1); one O(13,15); one O(17); and one O(5,7) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(14,16); one O(18); one O(2); and one O(6,8) atom. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(13,15); one O(19); one O(3); and one O(5,7) atom. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one O(14,16); one O(20); one O(4); and one O(6,8) atom. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(1); one O(18); one O(21,23); one O(25); and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10); one O(17); one O(2); one O(22,24); and one O(26) atom. In the seventh Na site, Na(7) is bonded in a 5-coordinate geometry to one O(12); one O(20); one O(22,24); one O(27); and one O(3) atom. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(11); one O(19); one O(21,23); one O(28); and one O(4) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10); one O(13,15); one O(18); one O(21,23); one O(28); and one O(6,8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12); one O(14,16); one O(19); one O(21,23); one O(26); and one O(6,8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third V site, V(3) is bonded to one O(14,16); one O(17); one O(22,24); one O(27); one O(5,7); and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11); one O(13,15); one O(20); one O(22,24); one O(25); and one O(5,7) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(4); one O(5,7); and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10); one O(3); and one O(6,8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11); one O(2); and one O(5,7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1); one O(12); and one O(6,8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13,15); one O(17); one O(21,23); and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the second P site, P(2) is bonded to one O(14,16); one O(18); one O(22,24); and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the third P site, P(3) is bonded to one O(13,15); one O(19); one O(21,23); and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the fourth P site, P(4) is bonded to one O(14,16); one O(20); one O(22,24); and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(5), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(6), and one C(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Na(7), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Na(8), and one C(1) atom. In the fifth O site, O(5,7) is bonded in a 3-coordinate geometry to one Na(3), one V(3), and one C(1) atom. In the sixth O site, O(6,8) is bonded in a 3-coordinate geometry to one Na(4), one V(1), and one C(2) atom. In the seventh O site, O(9) is bonded in a 3-coordinate geometry to one Na(5), one V(3), and one C(1) atom. In the eighth O site, O(10) is bonded in a 3-coordinate geometry to one Na(6), one V(1), and one C(2) atom. In the ninth O site, O(11) is bonded in a 3-coordinate geometry to one Na(8), one V(4), and one C(3) atom. In the tenth O site, O(12) is bonded in a 3-coordinate geometry to one Na(7), one V(2), and one C(4) atom. In the eleventh O site, O(13,15) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the twelfth O site, O(14,16) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one P(2) atom. In the thirteenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one V(3), and one P(1) atom. In the fourteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one V(1), and one P(2) atom. In the fifteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one V(2), and one P(3) atom. In the sixteenth O site, O(20) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one V(4), and one P(4) atom. In the seventeenth O site, O(21,23) is bonded in a 3-coordinate geometry to one Na(5), one V(1), and one P(3) atom. In the eighteenth O site, O(22,24) is bonded in a 3-coordinate geometry to one Na(6), one V(3), and one P(4) atom. In the nineteenth O site, O(25) is bonded in a 3-coordinate geometry to one Na(5), one V(4), and one P(1) atom. In the twentieth O site, O(26) is bonded in a 3-coordinate geometry to one Na(6), one V(2), and one P(2) atom. In the twenty-first O site, O(27) is bonded in a 3-coordinate geometry to one Na(7), one V(3), and one P(3) atom. In the twenty-second O site, O(28) is bonded in a 3-coordinate geometry to one Na(8), one V(1), and one P(4) atom. is represented by the CIF file [CIF]
data_Na2VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.330
_cell_length_b   6.502
_cell_length_c   8.997
_cell_angle_alpha   90.001
_cell_angle_beta   87.478
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   311.475
_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  0.705  0.750  0.067  1.0
  C  C1  1  0.296  0.250  0.933  1.0
  Na  Na2  1  0.779  0.232  0.083  1.0
  Na  Na3  1  0.221  0.732  0.917  1.0
  Na  Na4  1  0.259  0.465  0.275  1.0
  Na  Na5  1  0.741  0.965  0.725  1.0
  O  O6  1  0.339  0.266  0.070  1.0
  O  O7  1  0.661  0.766  0.930  1.0
  O  O8  1  0.934  0.756  0.117  1.0
  O  O9  1  0.067  0.256  0.883  1.0
  O  O10  1  0.526  0.730  0.172  1.0
  O  O11  1  0.474  0.230  0.828  1.0
  O  O12  1  0.772  0.065  0.321  1.0
  O  O13  1  0.228  0.565  0.679  1.0
  O  O14  1  0.798  0.441  0.324  1.0
  O  O15  1  0.202  0.941  0.676  1.0
  O  O16  1  0.116  0.742  0.436  1.0
  O  O17  1  0.884  0.242  0.564  1.0
  O  O18  1  0.442  0.269  0.471  1.0
  O  O19  1  0.558  0.769  0.529  1.0
  P  P20  1  0.725  0.253  0.425  1.0
  P  P21  1  0.275  0.753  0.575  1.0
  V  V22  1  0.782  0.759  0.338  1.0
  V  V23  1  0.218  0.259  0.662  1.0
[/CIF]
.