Literature DB >> 11800890

Experimental and theoretical identification of a new high-pressure TiO2 polymorph.

N A Dubrovinskaia1, L S Dubrovinsky, R Ahuja, V B Prokopenko, V Dmitriev, H P Weber, J M Osorio-Guillen, B Johansson.   

Abstract

Our combined theoretical and experimental investigations have led to the discovery of a new polymorph of titanium dioxide, where titanium is seven-coordinated to oxygen in the orthorhombic OI ( Pbca) structure. The zero-pressure bulk modulus of the new phase measured in the pressure range 19 to 36 GPa is 318(3) GPa. We demonstrate that the group IVa dioxides (TiO2, ZrO2, HfO2) on compression at ambient temperature all follow the common path: rutile -->alpha-PbO2-type --> baddeleyite-type (MI) --> orthorhombic OI (Pbca) structure --> cotunnite-type (OII).

Entities:  

Year:  2001        PMID： 11800890     DOI： 10.1103/PhysRevLett.87.275501

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


  3 in total

1.  Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.

Authors:  Matthew J Lyle; Chris J Pickard; Richard J Needs
Journal:  Proc Natl Acad Sci U S A       Date:  2015-05-19       Impact factor: 11.205

2.  Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures.

Authors:  Taku Tsuchiya; Jun Tsuchiya
Journal:  Proc Natl Acad Sci U S A       Date:  2011-01-05       Impact factor: 11.205

3.  Characterisation of oxygen defects and nitrogen impurities in TiO2 photocatalysts using variable-temperature X-ray powder diffraction.

Authors:  Christopher Foo; Yiyang Li; Konstantin Lebedev; Tianyi Chen; Sarah Day; Chiu Tang; Shik Chi Edman Tsang
Journal:  Nat Commun       Date:  2021-01-28       Impact factor: 14.919
  3 in total

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