Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite

Klar, P.B.; Etxebarria, I.; Madariaga, G.

doi:10.1107/S2053273319000846

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 4
Vacancy distribution patterns of selected mullite supercells. The oxygen coordination spheres of vacancies are shown in green. In views along b tetrahedra are neglected for clarity and octahedral chains are shown with decreased opacity. Views parallel to c show slabs of the models of M25 (bottom left) and M50 (bottom right). AlO₆ octahedra are shown in dark blue. Each tetrahedral site is a potential site for Si, but in this figure Al and Si are not distinguished.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 75| Part 2| March 2019| Pages 260-272

https://doi.org/10.1107/S2053273319000846

Open

access

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page