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Title: Lithium nickel borides: evolution of [NiB] layers driven by Li pressure
Here we show the effect of Li chemical pressure on the structure of layered polymorphs with LiNiB composition: RT -LiNiB (room temperature polymorph) and HT -LiNiB (high temperature polymorph), resulting in stabilization of the novel RT -Li 1+x NiB ( x ∼ 0.17) and HT -Li 1+y NiB ( y ∼ 0.06) phases. Depending on the synthesis temperature and initial Li content, precisely controlled via hydride route synthesis, [NiB] layers undergo structural deformations, allowing for extra Li atoms to be accommodated between the layers. In situ variable temperature synchrotron and time-dependent laboratory powder X-ray diffraction studies suggest Li step-wise deintercalation processes: RT- Li 1+x NiB → RT- LiNiB (high temp.) → LiNi 3 B 1.8 → binary Ni borides and HT -Li 1+y NiB → HT -LiNiB (high temp.) → LiNi 3 B 1.8 → binary Ni borides. Quantum chemistry calculations and solid state 7 Li and 11 B NMR spectroscopy shed light on the complexity of real superstructures of these compounds determined from high resolution synchrotron powder diffraction data.  more » « less
Award ID(s):
1944551 1918134 1918126
NSF-PAR ID:
10211044
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ; ; ; ;
Date Published:
Journal Name:
Inorganic Chemistry Frontiers
ISSN:
2052-1553
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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