Hwang, Kyubin Cho, Young Whan Hong, Jihyun Kim, Yunseok Shim, Jae-Hyeok Kim, Hyungsub Lee, Young-Su 2024-07-18T05:30:19Z 2024-07-18T05:30:19Z 2024-07-18 2024-07 https://pubs.kist.re.kr/handle/201004/150251 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 studies. Furthermore, the hydrogen storage properties of Ti10Cu3N4 were characterized, demonstrating a hydrogen absorption capacity of approximately 0.6 wt % with desorption occurring in the temperature range of 200-550 degrees C. English ACS Publications Identification of a Ternary Nitride Ti10Cu3N4 with a Unique Structure Type Article 10.1021/acsomega.4c04371 1 ACS Omega, v.9, no.28, pp.31035 - 31042 ACS Omega 9 28 31035 31042 Y scie scopus 001264229300001 Chemistry, Multidisciplinary Chemistry Article CU DEHYDROGENATION HYDROGENATION CHARACTERISTICS CRYSTAL-STRUCTURE