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We describe a web-based tool (PASCal; Principal Axis Strain Calculator) aimedat simplifying the determination of principal coefficients of thermal expansionand compressibilities from variable-temperature and variable-pressure latticeparameter data. In a series of three case studies, we use PASCal to re-analysepreviously-published lattice parameter data and show that additional scientificinsight is obtainable in each case. First, the two-dimensional metal-organicframework Cu-SIP-3 is found to exhibit the strongest area-negative thermalexpansion (NTE) effect yet observed; second, the widely-used explosive HMXexhibits much stronger mechanical anisotropy than had previously beenanticipated, including uniaxial NTE driven by thermal changes in molecularconformation; and, third, the high-pressure form of the mineral malayaite isshown to exhibit a strong negative linear compressibility (NLC) effect thatarises from correlated tilting of SnO6 and SiO4 coordination polyhedra.

PASCal : a principal axis strain calculator for thermal expansion and compressibility determination