The material described by NaV3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent F(4) and four equivalent F(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the third V site, V(3) is bonded in a distorted square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one V(1), and one V(3) atom to form a mixture of distorted corner and edge-sharing FNa2V2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.432
_cell_length_b   7.432
_cell_length_c   7.393
_cell_angle_alpha   61.136
_cell_angle_beta   61.136
_cell_angle_gamma   60.738
_symmetry_Int_Tables_number   1
_cell_volume   295.242
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.124  0.876  0.250  1.0
  F  F9  1  0.876  0.124  0.750  1.0
  F  F10  1  0.651  0.665  0.105  1.0
  F  F11  1  0.335  0.349  0.395  1.0
  F  F12  1  0.349  0.335  0.895  1.0
  F  F13  1  0.665  0.651  0.605  1.0
  F  F14  1  0.662  0.023  0.165  1.0
  F  F15  1  0.977  0.338  0.335  1.0
  F  F16  1  0.884  0.331  0.948  1.0
  F  F17  1  0.669  0.116  0.552  1.0
  F  F18  1  0.116  0.669  0.052  1.0
  F  F19  1  0.331  0.884  0.448  1.0
  F  F20  1  0.023  0.662  0.665  1.0
  F  F21  1  0.338  0.977  0.835  1.0
[/CIF]
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The material described by NaV3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent F(4) and four equivalent F(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the third V site, V(3) is bonded in a distorted square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent V(2) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one V(1), and one V(3) atom to form a mixture of distorted corner and edge-sharing FNa2V2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.432
_cell_length_b   7.432
_cell_length_c   7.393
_cell_angle_alpha   61.136
_cell_angle_beta   61.136
_cell_angle_gamma   60.738
_symmetry_Int_Tables_number   1
_cell_volume   295.242
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.124  0.876  0.250  1.0
  F  F9  1  0.876  0.124  0.750  1.0
  F  F10  1  0.651  0.665  0.105  1.0
  F  F11  1  0.335  0.349  0.395  1.0
  F  F12  1  0.349  0.335  0.895  1.0
  F  F13  1  0.665  0.651  0.605  1.0
  F  F14  1  0.662  0.023  0.165  1.0
  F  F15  1  0.977  0.338  0.335  1.0
  F  F16  1  0.884  0.331  0.948  1.0
  F  F17  1  0.669  0.116  0.552  1.0
  F  F18  1  0.116  0.669  0.052  1.0
  F  F19  1  0.331  0.884  0.448  1.0
  F  F20  1  0.023  0.662  0.665  1.0
  F  F21  1  0.338  0.977  0.835  1.0
[/CIF]
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