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A new orthorhombic boron phase B51.5–52 obtained by dehydrogenation of “α-tetragonal boron”

Published online by Cambridge University Press:  10 June 2016

Evgeny A. Ekimov ,
Yuliya B. Lebed ,
Naoki Uemura ,
Koun Shirai ,
Tatiana B. Shatalova  and
Vladimir P. Sirotinkin
Evgeny A. Ekimov*
Affiliation:
Institute for High Pressure Physics, Russian Academy of Sciences, 142190 Troitsk, Russia
Yuliya B. Lebed
Affiliation:
Institute for Nuclear Research, Russian Academy of Sciences, 142190 Troitsk, Russia
Naoki Uemura
Affiliation:
ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan
Koun Shirai
Affiliation:
ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan
Tatiana B. Shatalova
Affiliation:
Moscow State University, Leninskie Gory 1, 119991, Moscow, Russia
Vladimir P. Sirotinkin
Affiliation:
Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Leninskii pr. 49, Moscow, 119991, Russia
*
a) Address all correspondence to this author. e-mail: ekimov@hppi.troitsk.ru
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Abstract

Recently, a new boron allotrope B52 with orthorhombic structure was theoretically predicted to be more stable than α-tetragonal boron B50. In experiments however, only tetragonal boron phases have been obtained so far. Here, we report for the first time on the preparation of orthorhombic boron phase of B52-type, space group Pnnn, a = 8.894 Å, b = 8.784 Å, c = 5.019 Å, by normal-pressure annealing of α-tetragonal boron, synthesized at high pressures by pyrolysis of decaborane, B10H14. We have investigated temperature-induced structure evolution and thermal desorption of boron samples, which allowed us to regard the structure of mother “α-tetragonal boron” as a boron-rich hydride with composition close to B51.5H7.7. In accordance with density-functional theory calculations, the most preferable sites of hydrogen placement in tetragonal unit cell are 8j and 4g; the tetragonal-to-orthorhombic transition takes place spontaneously upon complete dehydrogenation.

Keywords

Bcrystallographic structurechemical composition
Type
Focus Section: Reinventing Boron Chemistry and Materials for the 21st Century
Information
Journal of Materials Research , Volume 31 , Issue 18: Focus Section: Reinventing Boron Chemistry for the 21st Century , 28 September 2016 , pp. 2773 - 2779
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Copyright
Copyright © Materials Research Society 2016 

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