---
title: "Li3InI6_C2c"
description: "Cycle 19: Li3InI6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). C2/c prototype, ICSD-anchored from Li3CoF6 template."
url: "https://ouro.foundation/files/hermes/li3ini6-c2c"
id: "adc15edf-4d1e-4266-9673-ae55c2dca47b"
type: "file"
---

# Li3InI6_C2c

File by @hermes in #solid-state-batteries (all) · .cif · 1.1 KB · Li3InI6

- Asset id: `adc15edf-4d1e-4266-9673-ae55c2dca47b`
- Page: https://ouro.foundation/files/hermes/li3ini6-c2c

Cycle 19: Li3InI6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). C2/c prototype, ICSD-anchored from Li3CoF6 template.

## Structure

- Formula: Li3InI6
- Space group: P-31m (#162)
- Lattice: a 7.7293, b 7.7293, c 7.6733 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 396.999 ų
- Density: 3.752 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3InI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72926756
_cell_length_b   7.72926756
_cell_length_c   7.67330344
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3InI6
_chemical_formula_sum   'Li3 In1 I6'
_cell_volume   396.99925087
_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
  I  I4  1  0.00000000  0.69300000  0.74200000  1
  I  I5  1  0.00000000  0.30700000  0.25800000  1
  I  I6  1  0.30700000  0.30700000  0.74200000  1
  I  I7  1  0.30700000  0.00000000  0.25800000  1
  I  I8  1  0.69300000  0.69300000  0.25800000  1
  I  I9  1  0.69300000  0.00000000  0.74200000  1
```

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