High-pressure structural transitions of Sc2O3 by X-ray diffraction, Raman spectra, and ab initio calculations

Dan Liu; Weiwei Lei; Yinwei Li; Yanming Ma; Jian Hao; Xiaohui Chen; Yunxia Jin; Dedi Liu; Shidan Yu; Qiliang Cui; Guangtian Zou

doi:10.1021/ic900889v

High-pressure structural transitions of Sc2O3 by X-ray diffraction, Raman spectra, and ab initio calculations

Inorg Chem. 2009 Sep 7;48(17):8251-6. doi: 10.1021/ic900889v.

Authors

Dan Liu¹, Weiwei Lei, Yinwei Li, Yanming Ma, Jian Hao, Xiaohui Chen, Yunxia Jin, Dedi Liu, Shidan Yu, Qiliang Cui, Guangtian Zou

Affiliation

¹ State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.

PMID: 19663408
DOI: 10.1021/ic900889v

Abstract

The high-pressure behavior of scandium oxide (Sc(2)O(3)) has been investigated by angle-dispersive synchrotron powder X-ray diffraction and Raman spectroscopy techniques in a diamond anvil cell up to 46.2 and 42 GPa, respectively. An irreversible structural transformation of Sc(2)O(3) from the cubic phase to a monoclinic high-pressure phase was observed at 36 GPa. Subsequent ab initio calculations for Sc(2)O(3) predicted the phase transition from the cubic to monoclinic phase but at a much lower pressure. The same calculations predicted a second phase transition at 77 GPa from the monoclinic to hexagonal phase.