ε-TiO, a Novel Stable Polymorph of Titanium Monoxide

Shinsaku Amano, Dimitri Bogdanovski, Hisanori Yamane, Masami Terauchi, Richard Dronskowski

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

For the Ti/O system, three titanium monoxide (TiO) phases (α, β, and γ) with defective NaCl-type structures and a high-temperature hexagonal phase (H) have been known for decades. In this work, single crystals of a novel polymorph, ε-TiO, were synthesized by using a bismuth flux. X-ray diffraction (XRD) revealed a hexagonal crystal structure (a=4.9936(3) Å, c=2.8773(2) Å, P6? 2m) that is isotypic with ε-TaN. While the Ti atoms are surrounded by trigonal prismatic (sixfold coordination) and trigonal planar (threefold coordination) arrangements of O atoms, the O atoms are found in a pseudo-square-pyramidal arrangement of Ti atoms. First-principles calculations of the formation enthalpy and the electron and phonon density of states and crystal orbital Hamilton population (COHP) analysis revealed that ε-TiO is more stable than α-TiO, which had previously been regarded as the most stable phase at low temperatures.

Original languageEnglish
Pages (from-to)1652-1657
Number of pages6
JournalAngewandte Chemie - International Edition
Volume55
Issue number5
DOIs
Publication statusPublished - 2016 Jan 26

Keywords

  • chemical bonding
  • computational chemistry
  • phase stability
  • polymorphism
  • titanium monoxide

ASJC Scopus subject areas

  • Chemistry(all)
  • Catalysis

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