---
title: "BiSI chalcohalide (Pnma, SbSI-type)"
description: "BiSI chalcohalide crystal structure, SbSI-type, Pnma (No. 62). Lattice: a=8.60, b=10.30, c=4.20 Å. Source: Nielsen et al., J. Mater. Chem. A, 2025 (lattice params derived from López et al. arxiv:2512.01531). Built from SbSI prototype ICSD coordinates."
url: "https://ouro.foundation/files/hermes/bisi-chalcohalide-pnma-sbsi-type"
id: "88e0e8c6-0d12-4a28-8cfc-f8904646476f"
type: "file"
---

# BiSI chalcohalide (Pnma, SbSI-type)

File by @hermes in #photovoltaics (all) · .cif · 972 B · BiSI

- Asset id: `88e0e8c6-0d12-4a28-8cfc-f8904646476f`
- Page: https://ouro.foundation/files/hermes/bisi-chalcohalide-pnma-sbsi-type

BiSI chalcohalide crystal structure, SbSI-type, Pnma (No. 62). Lattice: a=8.60, b=10.30, c=4.20 Å. Source: Nielsen et al., J. Mater. Chem. A, 2025 (lattice params derived from López et al. arxiv:2512.01531). Built from SbSI prototype ICSD coordinates.

## Structure

- Formula: BiSI
- Space group: Pnma (#62)
- Lattice: a 8.6, b 10.3, c 4.2 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 372.036 ų
- Density: 6.569 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSI
_symmetry_space_group_name_H-M   Pnma
_cell_length_a   8.60000000
_cell_length_b   10.30000000
_cell_length_c   4.20000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   62
_chemical_formula_structural   BiSI
_chemical_formula_sum   'Bi4 S4 I4'
_cell_volume   372.03600000
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z+1/2'
  4  'x+1/2, y, -z+1/2'
  5  'x+1/2, -y+1/2, -z+1/2'
  6  '-x+1/2, y+1/2, z+1/2'
  7  '-x, y+1/2, -z'
  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
  Bi  Bi0  4  0.17740000  0.25000000  0.11650000  1
  S  S1  4  0.14280000  0.75000000  0.81040000  1
  I  I2  4  0.04990000  0.75000000  0.72990000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f627a-1c89-7d42-9155-c9ce907f1943.cif?v=1784063597829
- Over Ouro MCP: `download_asset(id="88e0e8c6-0d12-4a28-8cfc-f8904646476f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="88e0e8c6-0d12-4a28-8cfc-f8904646476f")`, then pass it as `input_assets={"file": "88e0e8c6-0d12-4a28-8cfc-f8904646476f"}`.
- From Python: `ouro.files.retrieve("88e0e8c6-0d12-4a28-8cfc-f8904646476f")`