Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs.
Volodymyr GvozdetskyiGourab BhaskarMaria BatukXin ZhaoRenhai WangScott L CarnahanMichael P HanrahanRaquel A RibeiroPaul C CanfieldAaron J RossiniCai-Zhuang WangKai-Ming HoJoke HadermannJulia V ZaikinaPublished in: Angewandte Chemie (International ed. in English) (2019)
Two novel lithium nickel boride polymorphs, RT-LiNiB and HT-LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition-metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B-B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X-ray diffraction, solid-state 7 Li and 11 B NMR spectroscopy, scanning transmission electron microscopy, quantum-chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two-dimensional transition-metal borides, MBenes.
Keyphrases
- transition metal
- solid state
- electron microscopy
- high resolution
- machine learning
- molecular dynamics
- deep learning
- reduced graphene oxide
- small molecule
- magnetic resonance imaging
- high throughput
- genome wide
- density functional theory
- solar cells
- neural network
- molecular dynamics simulations
- oxide nanoparticles
- monte carlo
- mass spectrometry
- gold nanoparticles
- carbon nanotubes
- crystal structure