Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB

Junjie Wang, Tian Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, Hideo Hosono

Research output: Contribution to journalArticlepeer-review

91 Citations (Scopus)


Mn+1AXn phases are a large family of compounds that have been limited, so far, to carbides and nitrides. Here we report the prediction of a compound, Ti2InB2, a stable boron-based ternary phase in the Ti-In-B system, using a computational structure search strategy. This predicted Ti2InB2 compound is successfully synthesized using a solid-state reaction route and its space group is confirmed as P6 ¯ m2 (No. 187), which is in fact a hexagonal subgroup of P63/mmc (No. 194), the symmetry group of conventional Mn+1AXn phases. Moreover, a strategy for the synthesis of MXenes from Mn+1AXn phases is applied, and a layered boride, TiB, is obtained by the removal of the indium layer through dealloying of the parent Ti2InB2 at high temperature under a high vacuum. We theoretically demonstrate that the TiB single layer exhibits superior potential as an anode material for Li/Na ion batteries than conventional carbide MXenes such as Ti3C2.

Original languageEnglish
Article number2284
JournalNature communications
Issue number1
Publication statusPublished - Dec 1 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)


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