TY - JOUR

T1 - Features of the Synthesis and Electronic Structure of LiIr

AU - Lozanov, Victor V.

AU - Nikiforov, Yaroslav A.

AU - Kistanov, Andrey A.

AU - Korznikova, Elena A.

AU - Golosov, Mikhail A.

AU - Svintsitskiy, Dmitry A.

AU - Utkin, Aleksei V.

N1 - Victor V. Lozanov, Yaroslav A. Nikiforov, Andrey A. Kistanov, Elena A. Korznikova, Mikhail A. Golosov, Dmitry A. Svintsitskiy, Aleksei V. Utkin; Features of the Synthesis and Electronic Structure of LiIr. J. Phys. Chem. C 1 October 2026; 130 (39): 13632–13641. https://doi.org/10.1021/acs.jpcc.6c04929 The authors are grateful to Dr. O.A. Podgornova for help with XRD and to Prof. Dr. Sci. Natalya I. Baklanova for useful comments and recommendations. The experimental part of this work was supported by the Russian Science Foundation (Project No. 24-79-00183). The theoretical part of the work for A.A.K. and E.A.K. was supported by the Ministry of Science and Higher Education of the Russian Federation within the ramework of the state task of the Ufa University of Science and Technologies (No. 075-03-2026-464/6) of the Youth Research Laboratory “Metals and Alloys under Extreme Impacts.”

PY - 2026/9/22

Y1 - 2026/9/22

N2 - The partial density of states for LiIr with and without spin–orbit coupling was calculated using the DFT method. It was found that the iridium d-orbitals make the main contribution to the density of states. LiIr intermetallic compound has metal-like properties, and electron transfer occurs from lithium atoms to iridium atoms. An assessment of the Gibbs energy of the reaction Ir(s) + Li(g) = LiIr(s) showed that there is a shift in equilibrium toward the initial reagents at temperatures above 850 K. The compound was synthesized at 800 °C in a tungsten crucible with a molar ratio of Li3N:Ir = 1:1. XPS showed that the Ir 4f lines are indeed shifted to a region of lower binding energy not only during the formation of the Ir(Li) solid solution but also in the LiIr intermetallic compound. It was shown that the intermetallic LiIr compound is unstable and decomposes in the absence of excess lithium nitride.

AB - The partial density of states for LiIr with and without spin–orbit coupling was calculated using the DFT method. It was found that the iridium d-orbitals make the main contribution to the density of states. LiIr intermetallic compound has metal-like properties, and electron transfer occurs from lithium atoms to iridium atoms. An assessment of the Gibbs energy of the reaction Ir(s) + Li(g) = LiIr(s) showed that there is a shift in equilibrium toward the initial reagents at temperatures above 850 K. The compound was synthesized at 800 °C in a tungsten crucible with a molar ratio of Li3N:Ir = 1:1. XPS showed that the Ir 4f lines are indeed shifted to a region of lower binding energy not only during the formation of the Ir(Li) solid solution but also in the LiIr intermetallic compound. It was shown that the intermetallic LiIr compound is unstable and decomposes in the absence of excess lithium nitride.

UR - https://www.mendeley.com/catalogue/01308beb-7504-33fa-8b00-75c44dc97734/

UR - https://www.scopus.com/pages/publications/105052572341

U2 - 10.1021/acs.jpcc.6c04929

DO - 10.1021/acs.jpcc.6c04929

M3 - Article

VL - 130

SP - 13632

EP - 13641

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 39

ER -