The crystal structure described by Na3VCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. In the second Na site, Na(2) 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. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 73-79°. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted VO6 octahedra that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 73-79°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2VP trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2VP trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one V(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(3), and one P(1) 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 P(1) atom. is represented by the CIF file [CIF]
data_Na3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.382
_cell_length_b   6.777
_cell_length_c   8.916
_cell_angle_alpha   90.000
_cell_angle_beta   91.506
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   325.045
_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  0.499  0.263  0.164  1.0
  C  C1  1  0.501  0.763  0.836  1.0
  Na  Na2  1  0.999  0.513  0.000  1.0
  Na  Na3  1  0.001  0.013  1.000  1.0
  Na  Na4  1  0.556  0.766  0.162  1.0
  Na  Na5  1  0.444  0.266  0.838  1.0
  Na  Na6  1  0.504  0.514  0.499  1.0
  Na  Na7  1  0.496  0.014  0.501  1.0
  O  O8  1  0.685  0.263  0.070  1.0
  O  O9  1  0.315  0.763  0.930  1.0
  O  O10  1  0.271  0.263  0.113  1.0
  O  O11  1  0.729  0.763  0.887  1.0
  O  O12  1  0.920  0.946  0.249  1.0
  O  O13  1  0.080  0.446  0.751  1.0
  O  O14  1  0.919  0.581  0.250  1.0
  O  O15  1  0.081  0.081  0.750  1.0
  O  O16  1  0.551  0.263  0.306  1.0
  O  O17  1  0.449  0.763  0.694  1.0
  O  O18  1  0.301  0.763  0.358  1.0
  O  O19  1  0.699  0.263  0.642  1.0
  O  O20  1  0.889  0.764  0.498  1.0
  O  O21  1  0.111  0.263  0.502  1.0
  P  P22  1  0.015  0.763  0.343  1.0
  P  P23  1  0.985  0.263  0.657  1.0
  V  V24  1  0.950  0.263  0.280  1.0
  V  V25  1  0.050  0.763  0.720  1.0
[/CIF]
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The crystal structure described by Na3VCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. In the second Na site, Na(2) 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. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 73-79°. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted VO6 octahedra that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 73-79°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2VP trigonal pyramids. In the fourth O site, O(4) is bonded to one Na(1), one Na(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONa2VP trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one V(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(3), and one P(1) 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 P(1) atom. is represented by the CIF file [CIF]
data_Na3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.382
_cell_length_b   6.777
_cell_length_c   8.916
_cell_angle_alpha   90.000
_cell_angle_beta   91.506
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   325.045
_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  0.499  0.263  0.164  1.0
  C  C1  1  0.501  0.763  0.836  1.0
  Na  Na2  1  0.999  0.513  0.000  1.0
  Na  Na3  1  0.001  0.013  1.000  1.0
  Na  Na4  1  0.556  0.766  0.162  1.0
  Na  Na5  1  0.444  0.266  0.838  1.0
  Na  Na6  1  0.504  0.514  0.499  1.0
  Na  Na7  1  0.496  0.014  0.501  1.0
  O  O8  1  0.685  0.263  0.070  1.0
  O  O9  1  0.315  0.763  0.930  1.0
  O  O10  1  0.271  0.263  0.113  1.0
  O  O11  1  0.729  0.763  0.887  1.0
  O  O12  1  0.920  0.946  0.249  1.0
  O  O13  1  0.080  0.446  0.751  1.0
  O  O14  1  0.919  0.581  0.250  1.0
  O  O15  1  0.081  0.081  0.750  1.0
  O  O16  1  0.551  0.263  0.306  1.0
  O  O17  1  0.449  0.763  0.694  1.0
  O  O18  1  0.301  0.763  0.358  1.0
  O  O19  1  0.699  0.263  0.642  1.0
  O  O20  1  0.889  0.764  0.498  1.0
  O  O21  1  0.111  0.263  0.502  1.0
  P  P22  1  0.015  0.763  0.343  1.0
  P  P23  1  0.985  0.263  0.657  1.0
  V  V24  1  0.950  0.263  0.280  1.0
  V  V25  1  0.050  0.763  0.720  1.0
[/CIF]
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