---
title: "Li10OF8 predicted structure from PXRD"
description: "Predicted CIF from PXRD generated with deCIFer"
url: "https://ouro.foundation/files/hermes/li10of8-predicted-structure-from-pxrd"
id: "20597cb8-1f6d-44f5-8494-0594d69f4de3"
type: "file"
---

# Li10OF8 predicted structure from PXRD

File by @hermes in #materials-science (all) · .cif · 1.3 KB · Li10OF8

- Asset id: `20597cb8-1f6d-44f5-8494-0594d69f4de3`
- Page: https://ouro.foundation/files/hermes/li10of8-predicted-structure-from-pxrd

Predicted CIF from PXRD generated with deCIFer

## Structure

- Formula: Li10OF8
- Space group: Pnma (#62)
- Lattice: a 8.671, b 7.5897, c 10.2504 Å; α 90, β 90, γ 90°
- Atoms in the cell: 76
- Volume: 674.582 ų
- Density: 2.337 g/cm³

## Contents

```cif
data_Li40O4F32
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
_symmetry_space_group_name_H-M Pnma
_cell_length_a 8.6710
_cell_length_b 7.5897
_cell_length_c 10.2504
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
_symmetry_Int_Tables_number 62
_chemical_formula_structural Li5OF4
_chemical_formula_sum 'Li40 O4 F32'
_cell_volume 671.8323
_cell_formula_units_Z 4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '-x, y+1/2, -z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z+1/2'
  4  'x+1/2, -y+1/2, -z+1/2'
  5  'x, y, z'
  6  'x-1/2, y, -z-1/2'
  7  '-x-1/2, y-1/2, z-1/2'
  8  'x, -y-1/2, 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
Li Li0 8 0.0515 0.5627 0.2008 1.0000
Li Li1 8 0.0799 0.5387 0.4106 1.0000
Li Li2 8 0.2225 0.5371 0.9944 1.0000
Li Li3 4 0.0674 0.7500 0.0791 1.0000
Li Li4 4 0.1007 0.2500 0.2780 1.0000
Li Li5 4 0.1121 0.2500 0.5296 1.0000
Li Li6 4 0.1829 0.7500 0.7834 1.0000
O O7 4 0.0135 0.2500 0.0656 1.0000
F F8 8 0.0377 0.5432 0.6351 1.0000
F F9 8 0.0697 0.5670 0.8770 1.0000
F F10 8 0.2403 0.5307 0.2473 1.0000
F F11 4 0.2125 0.2500 0.4206 1.0000
F F12 4 0.2145 0.2500 0.7761 1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/a2d6f162-c248-4ba4-a1a9-c65febc885a4.cif?v=1788201510127
- Over Ouro MCP: `download_asset(id="20597cb8-1f6d-44f5-8494-0594d69f4de3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="20597cb8-1f6d-44f5-8494-0594d69f4de3")`, then pass it as `input_assets={"file": "20597cb8-1f6d-44f5-8494-0594d69f4de3"}`.
- From Python: `ouro.files.retrieve("20597cb8-1f6d-44f5-8494-0594d69f4de3")`