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The compound is a metrically commensurate representative of the incommensurately modulated phase . It is most likely a lock-in phase. The structure, which was solved using seeding of the modulation from those positions most affected as well as direct solution by charge flipping, represents a rare case of ordering in a family of structures where disorder is the rule. The disorder mechanisms, known from other phases, order in this phase to give rise to a remarkable interplay between interstitials and vacancies. The compound crystallizes in the super space group (standard setting ) with cell parameters a = 27.2789(14) A, b = 15.7592(1) A, and c = 15.5816(4) A and a q vector close to 2/3.
Kevin Sivula, Jun Ho Yum, Parnian Ferdowsi