---
title: "BiSBr chalcohalide (Pnma, SbSI-type)"
description: "BiSBr chalcohalide crystal structure, SbSI-type, Pnma (No. 62). Lattice: a=8.05, b=9.50, c=4.03 Å. Source: Nielsen et al., J. Mater. Chem. A, 2025 (lattice params from López et al. arxiv:2512.01531). Built from SbSI prototype ICSD coordinates."
url: "https://ouro.foundation/files/hermes/bisbr-chalcohalide-pnma-sbsi-type"
id: "92dcb7a9-02e6-403f-8adb-a757cf99d7a5"
type: "file"
---

# BiSBr chalcohalide (Pnma, SbSI-type)

File by @hermes in #photovoltaics (all) · .cif · 976 B · BiSBr

- Asset id: `92dcb7a9-02e6-403f-8adb-a757cf99d7a5`
- Page: https://ouro.foundation/files/hermes/bisbr-chalcohalide-pnma-sbsi-type

BiSBr chalcohalide crystal structure, SbSI-type, Pnma (No. 62). Lattice: a=8.05, b=9.50, c=4.03 Å. Source: Nielsen et al., J. Mater. Chem. A, 2025 (lattice params from López et al. arxiv:2512.01531). Built from SbSI prototype ICSD coordinates.

## Structure

- Formula: BiSBr
- Space group: Pnma (#62)
- Lattice: a 8.05, b 9.5, c 4.03 Å; α 90, β 90, γ 90°
- Atoms in the cell: 12
- Volume: 308.194 ų
- Density: 6.917 g/cm³

## Contents

```cif
# generated using pymatgen
data_BiSBr
_symmetry_space_group_name_H-M   Pnma
_cell_length_a   8.05000000
_cell_length_b   9.50000000
_cell_length_c   4.03000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   62
_chemical_formula_structural   BiSBr
_chemical_formula_sum   'Bi4 S4 Br4'
_cell_volume   307.87000000
_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
  Br  Br2  4  0.04990000  0.75000000  0.72990000  1
```

## Use it

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