A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form
- 13 June 2000
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 13,p. 1161-1162
- https://doi.org/10.1039/b003344h
Abstract
The crystal structure of AlPO4-14 in its calcined form was predicted using lattice energy minimisation and an initial model derived from its as-synthesised templated form, highlighting the possibility of using computational approaches for exploring thermodynamic stabilities of as-synthesised open-framework structures upon template extraction.Keywords
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