Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle

Sagatova, Dinara N.; Shatskiy, Anton; Sagatov, Nursultan E.; Gavryushkin, Pavel N.; Litasov, Konstantin D.

doi:10.1016/j.lithos.2020.105637

Cited by 29 publications

(69 citation statements)

References 47 publications

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“…Further, the CaO in CaN 6 reacted with the diamond culet at ~89 GPa and ~2500 K to form Ca 2 CO 4 . The new phase formed in the experiments is a calcium orthocarbonate with a structure that has recently been predicted (Sagatova et al, 2020).…”

Section: Crystal Structure Of Ca 2 Co 4 -Pnmamentioning

confidence: 66%

“…The CO 4 tetrahedra share corners, edges and faces with the CaO 11 polyhedra, but only share corners and edges with the CaO 9 polyhedra. The CaO 9 polyhedra are irregularly shaped, while the CaO 11 polyhedra form fivefold-capped trigonal prisms (Sagatova et al, 2020). CaO 9 and…”

Section: Crystal Structure Of Ca 2 Co 4 -Pnmamentioning

confidence: 99%

“…DOI: https://doi.org/10.2138/am-2021-7872. http://www.minsocam.org/ to the conditions of Earth's transition zone and uppermost lower mantle (Sagatova et al, 2020;Yao et al, 2018). Specifically, Yao et al, (2018) predicted that Ca 3 CO 5 -Cmcm and CaC 2 O 5 -Pc may be stable phases at pressures >11 and >33 GPa respectively, while Sagatova et al, (2020) found Ca 2 CO 4 -Pnma to be a stable phase at pressures >13 GPa.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Binck

Laniel

Bayarjargal

et al. 2022

American Mineralogist

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We show, by single crystal diffraction studies in laser-heated diamond anvil cells, that Ca 2 CO orthocarbonate, which contains CO 4 4tetrahedra, can be formed already at ~20 GPa at ~1830 K, i.e. at much lower pressures than other carbonates with sp 3-hybridized carbon. Ca 2 CO can also be formed at ~89 GPa and ~2500 K. This very broad p, T-range suggests the possible existence of Ca 2 CO 4 in the Earth's transition zone and in most of the lower mantle. Raman spectroscopy shows the typical bands associated with tetrahedral CO 4 4-groups. DFT-theory based calculations reproduce the experimental Raman spectra and indicate that at least in the athermal limit the phase assemblage of Ca 2 CO 4 + 2SiO 2 is more stable than 2CaSiO 3 + CO 2 at high pressures.

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Section: Crystal Structure Of Ca 2 Co 4 -Pnmamentioning

confidence: 66%

Section: Crystal Structure Of Ca 2 Co 4 -Pnmamentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Binck

Laniel

Bayarjargal

et al. 2022

American Mineralogist

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“…As expected from its four rigid C-O single bonds, the CO 4 tetrahedron is found to be very incompressible [K 0 = 355 (5) GPa], while the SrO 9 and SrO 11 display a much lower value of K 0 = 92 (1) GPa and K 0 = 99 (1) GPa, respectively. Strontium orthocarbonate, Sr 2 CO 4 is isostructural to calcium orthocarbonate, Ca 2 CO 4 (Sagatova et al, 2020;Laniel, 2020;Binck et al, 2021). The comparison of the unit-cell parameters of Ca 2 CO 4 and Sr 2 CO 4 shows the expected influence of the cation substitution as the unit-cell volume increases by about 14% when Ca 2+ is substituted by Sr 2+ at ambient pressure.…”

Section: Dft Calculationsmentioning

confidence: 99%

“…In analogy to silicates, the CO 4 tetrahedra may be isolated or connected to other tetrahedra by corner-sharing one or more oxygen atoms, thus forming rings, chains or pyramid-like clusters. Irrespective of the chemical composition, synthesis conditions for carbonates containing CO 4 groups were at extreme conditions with P > 70 GPa and T > 2000 K. More recently, however, DFT calculations predicted that calcium orthocarbonate, Ca 2 CO 4 , may be formed at moderate pressures (Sagatova et al, 2020). Subsequently, this prediction was verified experimentally (Laniel, 2020;Binck et al, 2021) and it was found that Ca 2 CO 4 can be formed at pressures ranging from $20-90 GPa.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr₂CO₄

Laniel¹,

Binck²,

Winkler³

et al. 2021

Acta Crystallogr B Struct Sci Cryst Eng Mater

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Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single-crystal X-ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.

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Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5

Sagatova,

Gavryushkin,

Sagatov

et al. 2023

J Comput Chem

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In this study, we present the results of a search for new stable structures of SrCO and BaCO in the pressure range of 0–100 GPa based on the density functional theory and crystal structure prediction approaches. We have shown that the recently synthesized pyrocarbonate structure SrCO‐ is thermodynamically stable for both SrCO and BaCO. Thus, SrCO‐ is stable relative to decomposition reaction above 10 GPa, while the lower‐pressure stability limit for BaCO‐ is 5 GPa, which is the lowest value for the formation of pyrocarbonates. For SrCO, the following polymorphic transitions were found with increasing pressure: at 40 GPa and 1000 K, at 90 GPa and 1000 K. SrCO‐ and SrCO‐ are characterized by the framework and layered structures of [CO] tetrahedra, respectively. For BaCO, with increasing pressure, decomposition of BaCO‐ into BaCO and CO is observed at 34 GPa without any polymorphic transitions.

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Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle

Cited by 29 publications

References 47 publications

Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr₂CO₄

Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5

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Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle

Cited by 29 publications

References 47 publications

Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle

Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4

Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5

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Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr₂CO₄