TY - JOUR

T1 - Thermodynamic stability of Li-pyrocarbonate at atmospheric and high pressures

AU - Sagatova, Dinara N.

AU - Sagatov, Nursultan E.

AU - Gavryushkin, Pavel N.

N1 - This study was funded by the Russian Science Foundation, project No. 23\u201373-10114 (https://rscf.ru/en/project/23-73-10114/). The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center. This study was funded by the Russian Science Foundation, project no. 23-73-10114 (https://rscf.ru/en/project/23-73-10114/). The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center.

PY - 2024/9

Y1 - 2024/9

N2 - For the first time, the formation of compound Li2C2O5 was demonstrated based on the first-principles calculations and crystal structure prediction algorithms. This compound is formed at a pressure of 4.5 GPa and a temperature of 0 K as a result of interaction Li2CO3 with CO2 and stable in the structure with triclinic P1¯ symmetry. The thermodynamic stability field of Li2C2O5-P1¯ is limited by a pressure of 27 GPa at 0 K and 40 GPa at high temperatures, above which it decomposes into Li2CO3+CO2. The structure of Li2C2O5-P1¯ is characterized by isolated [C2O5]2− pyrogroups, which consist of two oxygen-sharing [CO3]2− triangles. The structure of Li-pyrocarbonate is isostructural to Mg-pyroborate.

AB - For the first time, the formation of compound Li2C2O5 was demonstrated based on the first-principles calculations and crystal structure prediction algorithms. This compound is formed at a pressure of 4.5 GPa and a temperature of 0 K as a result of interaction Li2CO3 with CO2 and stable in the structure with triclinic P1¯ symmetry. The thermodynamic stability field of Li2C2O5-P1¯ is limited by a pressure of 27 GPa at 0 K and 40 GPa at high temperatures, above which it decomposes into Li2CO3+CO2. The structure of Li2C2O5-P1¯ is characterized by isolated [C2O5]2− pyrogroups, which consist of two oxygen-sharing [CO3]2− triangles. The structure of Li-pyrocarbonate is isostructural to Mg-pyroborate.

KW - Crystal structure prediction

KW - Density functional theory

KW - Dicarbonates

KW - High pressures

KW - Pyrocarbonates

KW - P–T phase diagram

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85198168202&origin=inward&txGid=197c0bca88c0a1788e634c57ec568d0a

UR - https://www.mendeley.com/catalogue/044e7c49-66c8-369b-ba8c-7145cbee5fb7/

U2 - 10.1016/j.inoche.2024.112808

DO - 10.1016/j.inoche.2024.112808

M3 - Article

VL - 167

JO - Inorganic Chemistry Communication

JF - Inorganic Chemistry Communication

SN - 1387-7003

M1 - 112808

ER -