Optimization of the Properties of Cathode Materials Based on Lithium Manganese Silicate Compounds Using Computer Simulation

M. Yu. Arsent’ev, N. Yu. Koval’ko, P. A. Tikhonov*, and M. V. Kalinina
Translated by R. Safiullin

Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, nab. Makarova 2, St. Petersburg, 199034 Russia

Correspondence to: *e-mail: tikhonov_p-a@mail.ru

Received 11 April, 2016

Abstract—Using the method of crystallochemical analysis (the TOPOS program package), the 14 most promising and stable structures of lithium manganese (iron) silicate compounds have been selected based on the data on 132 experimentally received and predicted compounds (Materials Project resource).

Keywords: Li-ion batteries, supercapacitors, crystallochemical analysis, electron density functional theory

DOI: 10.1134/S1087659617010023