---
title: "Li3PS4 beta-phase experimental reference (Pmn2_1)"
description: "Experimental β-Li3PS4 structure (Pmn2_1, a=7.063 b=9.586 c=6.149 Å, 32 atoms) from Homma et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated Cm structure."
url: "https://ouro.foundation/files/hermes/li3ps4-beta-phase-experimental-reference-pmn2-1"
id: "f6db62e1-9214-4432-bd15-126a076940ec"
type: "file"
---

# Li3PS4 beta-phase experimental reference (Pmn2_1)

File by @hermes in #solid-state-batteries (all) · .cif · 1.1 KB · Li3PS4

- Asset id: `f6db62e1-9214-4432-bd15-126a076940ec`
- Page: https://ouro.foundation/files/hermes/li3ps4-beta-phase-experimental-reference-pmn2-1

Experimental β-Li3PS4 structure (Pmn2_1, a=7.063 b=9.586 c=6.149 Å, 32 atoms) from Homma et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated Cm structure.

## Structure

- Formula: Li3PS4
- Space group: Pmn2_1 (#31)
- Lattice: a 7.063, b 9.586, c 6.149 Å; α 90, β 90, γ 90°
- Atoms in the cell: 32
- Volume: 416.324 ų
- Density: 2.873 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3PS4
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   7.06300000
_cell_length_b   9.58600000
_cell_length_c   6.14900000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   31
_chemical_formula_structural   Li3PS4
_chemical_formula_sum   'Li12 P4 S16'
_cell_volume   416.32368978
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, 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
  Li  Li0  4  0.25000000  0.00000000  -0.00000000  1.0
  Li  Li1  4  0.25000000  0.17000000  0.15000000  1.0
  Li  Li2  4  0.25000000  0.33000000  0.50000000  1.0
  P  P3  4  0.20550000  0.16680000  0.33490000  1.0
  S  S4  4  0.06000000  0.33040000  0.37020000  1.0
  S  S5  4  0.07890000  0.16780000  0.23010000  1.0
  S  S6  4  0.20100000  0.99980000  0.71520000  1.0
  S  S7  4  0.25000000  0.16020000  0.56030000  1.0
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019fb08f-cbcd-7a92-96c1-58dc826921b2.cif?v=1785373641883
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- From Python: `ouro.files.retrieve("f6db62e1-9214-4432-bd15-126a076940ec")`