RT Journal Article
T1 Structure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimite
A1 Cuesta-García, Ana María
A1 Gómez-de-la-Torre, María de los  Ángeles
A1 Losilla, Enrique R.
A1 Peterson, Vanessa K.
A1 Rejmak, Pawel
A1 Ayuela, Andrés
A1 Frontera, Carlos
A1 García-Aranda, Miguel Ángel
K1 Cemento
AB ABSTRACT: Yeelimite, Ca4[Al6O12]SO4, is outstanding as an aluminatesodalite, being the framework of these type of materials flexible and dependenton ion sizes and anion ordering/disordering. On the other hand, yeelimite is alsoimportant from an applied perspective as it is the most important phase incalcium sulfoaluminate cements. However, its crystal structure is not wellstudied. Here, we characterize the room temperature crystal structure ofstoichiometric yeelimite through joint Rietveld refinement using neutron and Xraypowder diffraction data coupled with chemical soft-constraints. Our structuralstudy shows that yeelimite has a lower symmetry than that of the previouslyreported tetragonal system, which we establish to likely be the acentricorthorhombic space group Pcc2, with a √2a × √2a × a superstructure based onthe cubic sodalite structure. Final unit cell values were a = 13.0356(7) Å, b =13.0350(7) Å, and c = 9.1677(2) Å. We determine several structures usingdensity functional theory calculations, with the lowest energy structure being Pcc2 in agreement with our experimental result.Yeelimite undergoes a reversible phase transition to a higher-symmetry phase which has been characterized to occur at 470 °C bythermodiffractometry. The higher-symmetry phase is likely cubic or pseudocubic possessing an incommensurate superstructure,as suggested by our theoretical calculations which show a phase transition from an orthorhombic to a tetragonal structure. Ourtheoretical study also predicts a pressure-induced phase transition to a cubic structure of space group I43m. Finally, we show thatour reported crystal structure of yeelimite enables better mineralogical phase analysis of commercial calcium sulfoaluminatecements, as shown by RF values for this phase, 6.9% and 4.8% for the previously published orthorhombic structure and for theone reported in this study, respectively.
PB ACS publications
SN 0897-4756
YR 2013
FD 2013
LK http://hdl.handle.net/10630/14020
UL http://hdl.handle.net/10630/14020
LA eng
NO Chem. Mater. 2013, 25, 1680−1687
NO Universidad de Málaga. Campus de Excelencia Internacional. Andalucía Tech.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026