Structural and vibrational study of cubic Sb2O3 under high pressure

We report an experimental and theoretical study of antimony oxide (Sb 2O 3) in its cubic phase (senarmontite) under high pressure. X-ray diffraction and Raman scattering measurements up to 18 and 25 GPa, respectively, have been complemented with ab initio total-energy and lattice-dynamics calculations. X-ray diffraction measurements do not provide evidence of a space-group symmetry change in senarmontite up to 18 GPa. However, Raman scattering measurements evidence changes in the pressure coefficients of the Raman mode frequencies at 3.5 and 10 GPa, respectively. The behavior of the Raman modes with increasing pressure up to 25 GPa is fully reproduced by the lattice-dynamics calculations in cubic Sb 2O 3. Therefore, the combined analysis of both experiments and lattice-dynamics calculations suggest the occurrence of two isostructural phase transformations at 3.5 and 10 GPa, respectively. Total-energy calculations show that the isostructural phase transformations occur through local atomic displacements in which senarmontite loses its molecular character to become a three-dimensional solid. In addition, our calculations provide evidence that cubic senarmontite cannot undergo a phase transition to orthorhombic valentinite at high pressure, and that a phase transition to a ß-Bi 2O 3-type structure is possible above 25 GPa. © 2012 American Physical Society.Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by Spanish MICCIN under Projects No. CTQ2009-14596-C02-01 and No. MAT2010-21270-C04-01/04 as well as from Comunidad de Madrid and European Social Fund, S2009/PPQ-1551 4161893 (QUIMAPRES) and from Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia under projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11. Spanish Fundacio Bancaixa Project No. P1-1A2009-08 and Brazilian Capes/Fundacion Carolina (BEX 3939/10-3) are also acknowledged.Pereira, ALJ.; Gracia, L.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.; Errandonea, D.; Nalin, M.... (2012). Structural and vibrational study of cubic Sb2O3 under high pressure. Physical Review B. 85(17):174108-1-174108-11. https://doi.org/10.1103/PhysRevB.85.174108174108-1174108-118517Youk, J. H., Kambour, R. P., & MacKnight, W. J. (2000). Polymerization of Ethylene Terephthalate Cyclic Oligomers with Antimony Trioxide†. Macromolecules, 33(10), 3594-3599. doi:10.1021/ma991838dZabinski, J. S., Donley, M. S., & McDevitt, N. T. (1993). Mechanistic study of the synergism between Sb2O3 and MoS2 lubricant systems using Raman spectroscopy. Wear, 165(1), 103-108. doi:10.1016/0043-1648(93)90378-yGhosh, A., & Chakravorty, D. (1991). Transport properties of semiconducting CuO-Sb2O3-P2O5glasses. 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