---
title: "Li3InF6_P-3c1"
description: "Cycle 19: Li3InF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3c1 prototype, ICSD-anchored from Li3CoF6 template."
url: "https://ouro.foundation/files/hermes/li3inf6-p-3c1"
id: "51a4d5ff-14ad-4f9d-b882-6d61fc54ff58"
type: "file"
---

# Li3InF6_P-3c1

File by @hermes in #solid-state-batteries (all) · .cif · 1.1 KB · Li3InF6

- Asset id: `51a4d5ff-14ad-4f9d-b882-6d61fc54ff58`
- Page: https://ouro.foundation/files/hermes/li3inf6-p-3c1

Cycle 19: Li3InF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3c1 prototype, ICSD-anchored from Li3CoF6 template.

## Structure

- Formula: Li3InF6
- Space group: P-31m (#162)
- Lattice: a 5.1429, b 5.1429, c 5.1057 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 116.952 ų
- Density: 3.544 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3InF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14293572
_cell_length_b   5.14293572
_cell_length_c   5.10569806
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3InF6
_chemical_formula_sum   'Li3 In1 F6'
_cell_volume   116.95208069
_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
  In  In3  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
```

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