Change from sixfold to fivefold coordination of silicate polyhedra: Insights from first-principles calculations of CaSi2O5

M. C. Warren, S. A T Redfern, R. Angel

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Recent x-ray-diffraction observations found a triclinic phase of CaSi2O5 stable under ambient conditions, related to a monoclinic phase with the titanite structure. It differs from the titanite structure by the elongation and loss of a Si-O bond within a SiO6 octahedron, thus having SiO5 polyhedra. We have studied both these phases using density-functional theory in the generalized gradients approximation, to investigate the relative stability and chemical changes between the phases. Mulliken analysis is used to calculate covalent bond populations and atomic charges. A series of intermediate structures are studied to approximate a prototype transition pathway. ©1999 The American Physical Society.
    Original languageEnglish
    Pages (from-to)9149-9154
    Number of pages5
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume59
    Issue number14
    Publication statusPublished - 1 Apr 1999

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