The material structure described by NaVCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   6.303
_cell_length_c   9.314
_cell_angle_alpha   89.998
_cell_angle_beta   87.513
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   312.883
_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  0.717  0.260  0.086  1.0
  C  C1  1  0.283  0.760  0.914  1.0
  Na  Na2  1  0.230  0.531  0.224  1.0
  Na  Na3  1  0.770  0.031  0.776  1.0
  O  O4  1  0.319  0.758  0.043  1.0
  O  O5  1  0.681  0.258  0.957  1.0
  O  O6  1  0.942  0.256  0.146  1.0
  O  O7  1  0.058  0.756  0.854  1.0
  O  O8  1  0.538  0.265  0.192  1.0
  O  O9  1  0.462  0.765  0.808  1.0
  O  O10  1  0.783  0.936  0.346  1.0
  O  O11  1  0.217  0.436  0.654  1.0
  O  O12  1  0.797  0.546  0.347  1.0
  O  O13  1  0.203  0.046  0.653  1.0
  O  O14  1  0.128  0.249  0.421  1.0
  O  O15  1  0.872  0.749  0.579  1.0
  O  O16  1  0.435  0.735  0.480  1.0
  O  O17  1  0.565  0.235  0.520  1.0
  P  P18  1  0.720  0.736  0.443  1.0
  P  P19  1  0.280  0.236  0.557  1.0
  V  V20  1  0.787  0.228  0.338  1.0
  V  V21  1  0.213  0.728  0.662  1.0
[/CIF]
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The material structure described by NaVCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one V(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   6.303
_cell_length_c   9.314
_cell_angle_alpha   89.998
_cell_angle_beta   87.513
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   312.883
_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  0.717  0.260  0.086  1.0
  C  C1  1  0.283  0.760  0.914  1.0
  Na  Na2  1  0.230  0.531  0.224  1.0
  Na  Na3  1  0.770  0.031  0.776  1.0
  O  O4  1  0.319  0.758  0.043  1.0
  O  O5  1  0.681  0.258  0.957  1.0
  O  O6  1  0.942  0.256  0.146  1.0
  O  O7  1  0.058  0.756  0.854  1.0
  O  O8  1  0.538  0.265  0.192  1.0
  O  O9  1  0.462  0.765  0.808  1.0
  O  O10  1  0.783  0.936  0.346  1.0
  O  O11  1  0.217  0.436  0.654  1.0
  O  O12  1  0.797  0.546  0.347  1.0
  O  O13  1  0.203  0.046  0.653  1.0
  O  O14  1  0.128  0.249  0.421  1.0
  O  O15  1  0.872  0.749  0.579  1.0
  O  O16  1  0.435  0.735  0.480  1.0
  O  O17  1  0.565  0.235  0.520  1.0
  P  P18  1  0.720  0.736  0.443  1.0
  P  P19  1  0.280  0.236  0.557  1.0
  V  V20  1  0.787  0.228  0.338  1.0
  V  V21  1  0.213  0.728  0.662  1.0
[/CIF]
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