Journal Article

PUBDB-2026-00234

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Synthesis and Characterization of Ti $^{4+}$ Containing Carbonates Ti[CO$_4$] and Ti$_2$ O$_3$ [CO $_3$]

Bayarjargal, L. (Corresponding author) ; Spahr, D.Extern* ; Milman, V. ; Giordano, N.DESY* ; Glazyrin, K.XFEL.EU*DESY* ; Winkler, B.Extern*

2025
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.inorgchem.5c03033  doi:10.3204/PUBDB-2026-00234

Abstract: Two titanium carbonates, Ti[CO$_4$] and Ti$_2$O$_3$[CO$_3$], were synthesized by the reaction of TiO$_2$ with CO$_2$ at high pressures and temperatures in a laser heated diamond anvil cell. Their structures were solved by in situ single crystal X-ray diffraction at high pressures. At pressures above ≈33 GPa, Ti[CO$_4$]-I4̅2d is stable. It transforms to Ti[CO$_4$]-I4$_1$/amd on pressure release. The distinguishing feature of the Ti[CO$_4$]-structures is the presence of isolated [CO$_4$]$^{4-}$-groups, while Ti$_2$O$_3$[CO$_3$] has isolated [CO$_3$]$_2$–-groups. Both structures contain 8-fold coordinated tetravalent Ti$^{4+}$-cations. Full geometry optimizations based on DFT calculations reproduced the crystal structures. The DFT models were used to complement the experimental compression data and for the assignment of Raman modes. While carbonates are typically compressible compounds, Ti[CO$_4$] is rather incompressible with a bulk modulus of K0 ≈ 200 GPa. As we observed the pressure-induced transformation of TiO$_2$, we provide the Raman spectra of TiO$_2$–OI, and TiO$_2$–OII.

Note: DFG (projectsBA4020, BY101/2-1, and WI1232) and the DFG-ResearchUnit FOR2125/CarboPaT. B

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-D (FS-PETRA-D)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)264049573 - Carbonate und Schock-Kompression: Stabilität, Phasentransformation und chemische Reaktionen mit Silikaten (264049573) (264049573)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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