Stabilization of Guanidinate Anions [CN3]5− in Calcite‐Type SbCN3

L Brüning, N Jena, E Bykova, PL Jurzick… - Angewandte Chemie …, 2023 - Wiley Online Library
The stabilization of nitrogen‐rich phases presents a significant chemical challenge due to
the inherent stability of the dinitrogen molecule. This stabilization can be achieved by …

Sr3[CO4]O Antiperovskite with Tetrahedrally Coordinated sp3-Hybridized Carbon and OSr6 Octahedra

D Spahr, J König, L Bayarjargal… - Inorganic …, 2021 - ACS Publications
We have synthesized the orthocarbonate Sr3 [CO4] O in a laser-heated diamond anvil cell at
20 and 30 GPa by heating to≈ 3000 (300) K. Afterward, we recovered the orthocarbonate …

Synthesis and Structure of Pb[C2O5]: An Inorganic Pyrocarbonate Salt

D Spahr, J König, L Bayarjargal… - Inorganic …, 2022 - ACS Publications
We have synthesized Pb [C2O5], an inorganic pyrocarbonate salt, in a laser-heated
diamond anvil cell (LH-DAC) at 30 GPa by heating a Pb [CO3]+ CO2 mixture to≈ 2000 …

Novel Calcium sp3 Carbonate CaC2O5-I4̅2d May Be a Carbon Host in Earth's Lower Mantle

J König, D Spahr, L Bayarjargal… - ACS Earth and Space …, 2022 - ACS Publications
CaC2O5-I 4̅2 d was obtained by reacting CO2 and CaCO3 at lower Earth mantle
pressures and temperatures ranging between 34 and 45 GPa and between 2000 and 3000 …

Crystal structures and P–T phase diagrams of SrCO and BaCO

DN Sagatova, PN Gavryushkin… - Journal of …, 2023 - Wiley Online Library
In this study, we present the results of a search for new stable structures of SrC 2 O 5 and
BaC 2 O 5 in the pressure range of 0–100 GPa based on the density functional theory and …

High-pressure transformations of CaC 2 O 5–a full structural trend from double [CO 3] triangles through the isolated group of [CO 4] tetrahedra to framework and …

DN Sagatova, PN Gavryushkin, NE Sagatov… - Physical Chemistry …, 2022 - pubs.rsc.org
Over the past few years, the concept of carbonates, as the salts of MCO3 or composition with
[CO3] triangles in the crystal structures, was sufficiently extended. In addition to carbonates …

First Finding of High-Pressure Modifications of Na2CO3 and K2CO3 with sp3-Hybridized Carbon Atoms

PN Gavryushkin, NE Sagatov, DN Sagatova… - Crystal Growth & …, 2023 - ACS Publications
The transition from structures with classical [CO3] triangles to structures with [CO4]
tetrahedra, corresponding to the transition from sp2 to sp3 hybridization of carbon atoms, is …

Thermodynamic stability of Li-pyrocarbonate at atmospheric and high pressures

DN Sagatova, NE Sagatov, PN Gavryushkin - Inorganic Chemistry …, 2024 - Elsevier
For the first time, the formation of compound Li 2 C 2 O 5 was demonstrated based on the
first-principles calculations and crystal structure prediction algorithms. This compound is …

Study of high-pressure thermophysical properties of orthocarbonate Sr 3 CO 5 using deep learning molecular dynamics simulations

XX Wang, T Song, ZS Lei, XW Sun, JH Tian… - Physical Chemistry …, 2024 - pubs.rsc.org
The exploration of the physical attributes of the recently discovered orthocarbonate Sr3CO5
is significant for comprehending the carbon cycle and storage mechanisms within the Earth's …

Alkali Metal (Li, Na, and K) Orthocarbonates: Stabilization of sp3-Bonded Carbon at Pressures above 20 GPa

DN Sagatova, NE Sagatov, PN Gavryushkin… - Crystal Growth & …, 2021 - ACS Publications
In the present work, based on the density functional theory and crystal structure prediction
algorithms, we found novel structures of alkali metal orthocarbonates Li4CO4-C 2/c …