Small-angle rigid-unit modes requiring linear strain compensation.

Group-theoretical and linear-algebraic methods and tools have recently been developed that aim to exhaustively identify the small-angle rotational rigid-unit modes (RUMs) of a given framework material. But in their current form, they fail to detect RUMs that require a compensating lattice strain which grows linearly with the amplitude of the rigid-unit rotations. Here, we present a systematic approach to including linear strain compensation within the linear-algebraic RUM-search method, so that any geometrically possible small-angle RUM can be detected.

Computational Screening and Stabilization of Boron-Substituted Type-I and Type-II Carbon Clathrates.

Boron substitution represents a promising approach to stabilize carbon clathrate structures, but no thermodynamically stable substitution schemes have been identified for frameworks other than the type-VII (sodalite) structure type. To investigate the possibility for additional tetrahedral carbon-based clathrate networks, more than 5000 unique boron decoration schemes were investigated computationally for type-I and type-II carbon clathrates with a range of guest elements including Li, Na, K, Rb, Cs, Mg, Ca, Sr, and Ba. Density functional theory calculations were performed at 10 and 50 GPa, and the stability and impact of boron substitution were evaluated.