Understanding the Unusual Response to High Pressure in KBe2BO3F2

D. H. Yu; M. Avdeev; D. H. Sun; L. Q. Huston; Thomas B. Shiell; Q. B. Sun; T. Lu; Q. Gu; H. Liu; J. E. Bradby; N. Yie; Y. Liu; J. Y. Wang; G. J. McIntyre

doi:10.1038/s41598-017-04323-2

Scientific Reports (Jun 2017)

Understanding the Unusual Response to High Pressure in KBe2BO3F2

D. H. Yu,
M. Avdeev,
D. H. Sun,
L. Q. Huston,
Thomas B. Shiell,
Q. B. Sun,
T. Lu,
Q. Gu,
H. Liu,
J. E. Bradby,
N. Yie,
Y. Liu,
J. Y. Wang,
G. J. McIntyre

Affiliations

D. H. Yu: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation
M. Avdeev: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation
D. H. Sun: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation
L. Q. Huston: Research School of Physics and Engineering, The Australian National University
Thomas B. Shiell: Research School of Physics and Engineering, The Australian National University
Q. B. Sun: Research School of Chemistry, The Australian National University
T. Lu: Research School of Chemistry, The Australian National University
Q. Gu: Australian Synchrotron
H. Liu: State Key Laboratory of Crystal Materials, Shandong University
J. E. Bradby: Research School of Physics and Engineering, The Australian National University
N. Yie: Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
Y. Liu: Research School of Chemistry, The Australian National University
J. Y. Wang: State Key Laboratory of Crystal Materials, Shandong University
G. J. McIntyre: Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation

DOI: https://doi.org/10.1038/s41598-017-04323-2
Journal volume & issue: Vol. 7, no. 1
pp. 1 – 9

Abstract

Read online

Abstract Strong anisotropic compression with pressure on the remarkable non-linear optical material KBe2BO3F2 has been observed with the linear compression coefficient along the c axis found to be about 40 times larger than that along the a axis. An unusual non-monotonic pressure response was observed for the a lattice parameter. The derived bulk modulus of 31 ± 1 GPa indicates that KBe2BO3F2 is a very soft oxide material yet with stable structure up to 45 GPa. A combination of high-pressure synchrotron powder X-ray diffraction, high-pressure Raman spectroscopy, and Density Functional Theory calculations points to the mechanism for the unusual pressure response being due to the competition between the K-F bond length and K-F-K bond angle and the coupling between the stretching and twisting vibration modes.

Published in Scientific Reports

ISSN: 2045-2322 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Medicine; Science
Website: https://www.nature.com/srep/

About the journal