
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.
Keywords: rigid-unit modes; strain modes; small-angle approximation; irreducible representations; ISOTILT.
Supporting information
![]() | Text file https://doi.org/10.1107/S205327332401163X/lu5040sup1.txt |