Solid-state synthesis is widely used to obtain various inorganic materials, such as battery materials and bulk thermoelectrics. Despite its prevalence, the process remains challenging due to the lack of a general theory and well-understood underlying reaction mechanisms. While prior works have successfully extracted structured datasets from literature, they often neglect product phase purity or yield. In this work, we construct a solid-state synthesis dataset consisting of 80,806 syntheses extracted with a large language model (LLM), including 18,869 reactions with impurity phase(s). Our dataset not only validates expected thermodynamic trends for impurity phase formation but also identifies challenging cases where impurity phases emerge even when the target phase is significantly more stable.
BT - Scientific Data DA - 16/12/2025 DO - 10.1038/s41597-025-06222-y IS - 1 N2 -Solid-state synthesis is widely used to obtain various inorganic materials, such as battery materials and bulk thermoelectrics. Despite its prevalence, the process remains challenging due to the lack of a general theory and well-understood underlying reaction mechanisms. While prior works have successfully extracted structured datasets from literature, they often neglect product phase purity or yield. In this work, we construct a solid-state synthesis dataset consisting of 80,806 syntheses extracted with a large language model (LLM), including 18,869 reactions with impurity phase(s). Our dataset not only validates expected thermodynamic trends for impurity phase formation but also identifies challenging cases where impurity phases emerge even when the target phase is significantly more stable.
PB - Springer Science and Business Media LLC PY - 2025 T2 - Scientific Data TI - Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model UR - https://doi.org/10.1038/s41597-025-06222-y VL - 12 SN - 2052-4463 ER -