Clathrates —guest-host inclusion compounds with polyhedral cages— are found throughout nature in tetrahedral systems. Yet clathrates of carbon have remained elusive, despite a moderate energy difference with the ground state. Either a clever metastable synthesis route must be devised or the system must be adjusted to favor thermodynamic stability. In this work, we describe a chemical principle based on boron substitution, which leads to a condition of clathrate thermodynamic stability at high pressure. The first carbon-based clathrate was realized experimentally after extensive structure searching calculations. The clathrate takes on the bipartite sodalite structure and is metastable at ambient conditions.

Carbon-based clathrates

256th National Meeting (2018)

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