Determination of bonding radii from small-molecule crystal structures

Fuente: arXiv
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Autores principales: Šidlauskaitė, Eglė, Merkys, Andrius, Vaitkus, Antanas, Grybauskas, Algirdas, Gražulis, Saulius
Formato: Preprint
Publicado: 2026
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author Šidlauskaitė, Eglė
Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Gražulis, Saulius
author_facet Šidlauskaitė, Eglė
Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Gražulis, Saulius
contents X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database.
format Preprint
id arxiv_https___arxiv_org_abs_2601_02017
institution arXiv
publishDate 2026
record_format arxiv
spellingShingle Determination of bonding radii from small-molecule crystal structures
Šidlauskaitė, Eglė
Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Gražulis, Saulius
Materials Science
X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database.
title Determination of bonding radii from small-molecule crystal structures
topic Materials Science
url https://arxiv.org/abs/2601.02017