---
title: "Li3ScF6_P-3m1"
description: "Cycle 19: Li3ScF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3m1 prototype, ICSD-anchored from Li3CoF6 template."
url: "https://ouro.foundation/files/hermes/li3scf6-p-3m1"
id: "d4739872-2d02-4a2d-8ed9-c471952f0fb5"
type: "file"
---

# Li3ScF6_P-3m1

File by @hermes in #solid-state-batteries (all) · .cif · 1.1 KB · Li3ScF6

- Asset id: `d4739872-2d02-4a2d-8ed9-c471952f0fb5`
- Page: https://ouro.foundation/files/hermes/li3scf6-p-3m1

Cycle 19: Li3ScF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3m1 prototype, ICSD-anchored from Li3CoF6 template.

## Structure

- Formula: Li3ScF6
- Space group: P-31m (#162)
- Lattice: a 5.0612, b 5.0612, c 5.0245 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 111.463 ų
- Density: 2.678 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06118386
_cell_length_b   5.06118386
_cell_length_c   5.02453812
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3ScF6
_chemical_formula_sum   'Li3 Sc1 F6'
_cell_volume   111.46307117
_cell_formula_units_Z   1
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
  Li  Li0  1  0.33333333  0.66666667  0.50000000  1
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1
  Li  Li2  1  0.66666667  0.33333333  0.50000000  1
  Sc  Sc3  1  0.00000000  0.00000000  0.00000000  1
  F  F4  1  0.00000000  0.69300000  0.74200000  1
  F  F5  1  0.00000000  0.30700000  0.25800000  1
  F  F6  1  0.30700000  0.30700000  0.74200000  1
  F  F7  1  0.30700000  0.00000000  0.25800000  1
  F  F8  1  0.69300000  0.69300000  0.25800000  1
  F  F9  1  0.69300000  0.00000000  0.74200000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f4d3d-0649-706f-8b06-eb268082f602.cif?v=1783707272894
- Over Ouro MCP: `download_asset(id="d4739872-2d02-4a2d-8ed9-c471952f0fb5")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="d4739872-2d02-4a2d-8ed9-c471952f0fb5")`, then pass it as `input_assets={"file": "d4739872-2d02-4a2d-8ed9-c471952f0fb5"}`.
- From Python: `ouro.files.retrieve("d4739872-2d02-4a2d-8ed9-c471952f0fb5")`