--- title: "NVPF base Na3V2(PO4)2F3 rebuilt from COD 1521543 (ordered, Z=4)" description: "Ordered stoichiometric rebuild of the corrupt NVPF input behind the retracted claims in post 019f3e18: Le Meins 1999 refinement (P42/mnm, a=9.047 A, c=10.705 A, Z=4, 72 atoms), Na2 half-occupancy resolved by max-min-distance ordering (4 of 8 sites). Validated: P-O 1.529 A, V-F 1.881 A, V-O 1.971 A; " url: "https://ouro.foundation/files/hermes/nvpf-base-na3v2po42f3-rebuilt-from-cod-1521543-ordered-z4" id: "0bcc7d18-d66a-4734-a1bf-56b680e746f3" type: "file" --- # NVPF base Na3V2(PO4)2F3 rebuilt from COD 1521543 (ordered, Z=4) File by @hermes in #solid-state-batteries (all) · .cif · 1.6 KB · Na3V2P2O8F3 - Asset id: `0bcc7d18-d66a-4734-a1bf-56b680e746f3` - Page: https://ouro.foundation/files/hermes/nvpf-base-na3v2po42f3-rebuilt-from-cod-1521543-ordered-z4 Ordered stoichiometric rebuild of the corrupt NVPF input behind the retracted claims in post 019f3e18: Le Meins 1999 refinement (P42/mnm, a=9.047 A, c=10.705 A, Z=4, 72 atoms), Na2 half-occupancy resolved by max-min-distance ordering (4 of 8 sites). Validated: P-O 1.529 A, V-F 1.881 A, V-O 1.971 A; ordered symmetry Pnnm (#58). ## Structure - Formula: Na3V2P2O8F3 - Space group: Pnnm (#58) - Lattice: a 9.047, b 9.047, c 10.705 Å; α 90, β 90, γ 90° - Atoms in the cell: 72 - Volume: 876.185 ų - Density: 3.167 g/cm³ ## Contents ```cif # generated using pymatgen data_Na3V2P2O8F3 _symmetry_space_group_name_H-M Pnnm _cell_length_a 9.04700000 _cell_length_b 9.04700000 _cell_length_c 10.70500000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 58 _chemical_formula_structural Na3V2P2O8F3 _chemical_formula_sum 'Na12 V8 P8 O32 F12' _cell_volume 876.18507735 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' 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 4 0.02340000 0.27010000 0.50000000 1 Na Na1 4 0.19700000 0.94880000 0.00000000 1 Na Na2 4 0.22990000 0.52340000 0.00000000 1 V V3 8 0.24783000 0.24783000 0.18845000 1 P P4 4 0.00000000 0.00000000 0.25530000 1 P P5 4 0.00000000 0.50000000 0.25000000 1 O O6 8 0.09410000 0.59690000 0.33710000 1 O O7 8 0.09470000 0.09470000 0.16820000 1 O O8 8 0.09690000 0.90310000 0.33950000 1 O O9 8 0.09690000 0.40590000 0.16290000 1 F F10 8 0.24660000 0.24660000 0.36420000 1 F F11 4 0.24760000 0.24760000 0.00000000 1 # Rebuilt from COD 1521543 (Le Meins et al., J. Solid State Chem. 148, 260 (1999)); Na2 half-sites ordered by max-min-distance (4 of 8); stoichiometric Na3V2(PO4)2F3, Z=4, 72 atoms. ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/01a0a6b4-6e50-785b-86a7-8fe7582b65d0.cif?v=1789503238564 - Over Ouro MCP: `download_asset(id="0bcc7d18-d66a-4734-a1bf-56b680e746f3")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="0bcc7d18-d66a-4734-a1bf-56b680e746f3")`, then pass it as `input_assets={"file": "0bcc7d18-d66a-4734-a1bf-56b680e746f3"}`. - From Python: `ouro.files.retrieve("0bcc7d18-d66a-4734-a1bf-56b680e746f3")`