Identification of a Ternary Nitride Ti₁₀Cu₃N₄ with a Unique Structure Type.

ABSTRACT: This study presents the synthesis and detailed structural analysis of the ternary nitride Ti₁₀Cu₃N₄. Initially identified as Ti₃CuN within the Ti-Cu-N ternary phase diagram, its crystal structure remained unresolved and was characterized solely as belonging to the tetragonal crystal system. Through a comprehensive structural analysis, this study proposes a revised stoichiometry as Ti₁₀Cu₃N₄; its crystal structure represents a previously unreported structure type within the P4 ₂ /mnm space group. Its atomic arrangement was elucidated through a combination of X-ray powder diffraction profile analysis and density functional theory calculations, corroborated by neutron diffraction studi

SUBMITTER: Hwang K 

PROVIDER: S-EPMC11256345 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature