Crystal Structure of Sinhalite MgAlBO<sub>4</sub> under High Pressure

Santamarı́a-Pérez, D.; Errandonea, Daniel; Gomis, O.; Sans, J. A.; Pereira, Aledir Silveira; Manjón, F. J.; Popescu, Cătălin; Rodríguez‐Hernández, P.; Múñoz, A.

doi:10.1021/jp512131e

Cited by 5 publications

(4 citation statements)

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“…The calculated bulk modulus of γ-BaB 2 O 4 (62 GPa) indicates that it is more incompressible than β-BaB 2 O 4 (∼60 GPa), α-BaB 2 O 4 (∼41 GPa), well-known KH 2 PO 4 (KDP) (27 GPa), and α-SiO 2 (38 GPa) crystals and softer than borates like AlMgBO 4 (171 GPa), GdBO 3 (170 GPa), and YBO 3 (163 GPa) …”

Section: Results and Discussionmentioning

confidence: 99%

“…The edge-sharing tetrahedra have been revealed for several structural types synthesized at high pressures, such as RE 4 B 6 O 15 (RE = Dy, Ho), 39,40 5b). The calculated bulk modulus of γ-BaB 2 O 4 (62 GPa) indicates that it is more incompressible than β-BaB 2 O 4 (∼60 GPa), 59 α-BaB 2 O 4 (∼41 GPa), 59 well-known KH 2 PO 4 (KDP) (27 GPa), 60 and α-SiO 2 (38 GPa) 60 crystals and softer than borates like AlMgBO 4 (171 GPa), 61 GdBO 3 (170 GPa), 62 and YBO 3 (163 GPa). 62 The band gap calculated using the PBE functional is 5.345 eV for γ-BaB 2 O 4 and 4.831 eV for β-BaB 2 O 4 (Figure S1a,c) and using the HSE06 hybrid functional is 7.045 eV for γ-BaB 2 O 4 and 6.468 eV for β-BaB 2 O 4 (Figure S1b,d) with indirect transitions.…”

Section: Crystalmentioning

confidence: 99%

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γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

et al. 2022

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The α- and β-modifications of barium metaborate are important functional materials used in optoelectronic devices. A new theoretically predicted modification of BaB2O4 has been synthesized under conditions of 3 GPa and 900 °C, using the DIA-type apparatus. The new high-pressure modification, γ-BaB2O4, crystallizes in a centrosymmetrical group of monoclinic syngony (P21/n (#14), a = 4.6392(4) Å, b = 10.2532(14) Å, c = 7.066(1) Å, β = 91.363(10)°, Z = 4). A distinctive feature of the γ-BaB2O4 structure is the presence of edge-sharing tetrahedra [B2O6] which form infinite double chains ∞[B4O4O8/2] stretching along the a axis. The number of known structural types with the [B2O6] group is limited. Phase γ-BaB2O4 has the shortest distance between boron atoms of shared tetrahedra among all currently known compounds. The [B2O6] group angles are 95.5° and 105.5°. Thermodynamic stability and electronic properties of the γ-BaB2O4 modification were studied. The width of the band gap, calculated using the HSE06 functional, is 7.045 eV which implies transparency in the deep-UV region. Experimental and numerical methods which demonstrate a good match were used to the study the Raman spectra of γ-BaB2O4 and β-BaB2O4 modifications. In the Raman spectra of γ-BaB2O4, the most intense band at a frequency of 853 cm–1 was found to correspond to the symmetric bending mode of the B–O–B–O ring in edge-sharing tetrahedra.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Crystalmentioning

confidence: 99%

γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

et al. 2022

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“…The reason is that borates usually have BO 3 and BO 4 -polyhedra that are interconnected, so it is not easy to know the vibrational modes of the isolated or free BO3 and BO 4 -units. Isolated BO 4 -tetrahedra are known to occur in mineral sinhalite [52] (MgAlBO 4 ), behierite (TaBO 4 ) and schiavinatoite [53] (NbBO 4 ). According to Ross et al [49], the internal 𝜈 1 , 𝜈 2 , 𝜈 3 and 𝜈 4 modes of the free BO 4 ion in rare-earth borates with pseudo-vaterite-like structure are located at 854, 481, 1050, and 702 cm −1 .…”

Section: Raman Spectra and Grüneisen Parametersmentioning

confidence: 99%

Experimental and theoretical study of dense YBO3 and the influence of non-hydrostaticity

Turnbull

Errandonea

Cuenca-Gotor

et al. 2021

Journal of Alloys and Compounds

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“…However, as orthocarbonates are in a newly discovered class of compounds, the lower-pressure limit of their stability is unclear. Known to be stable at ambient pressure, crystal structures of orthonitrates, Na 3 NO 4 , − K 3 NO 4 , and Na 3 K 3 (NO 4 ) 2 with tetrahedrally coordinated nitrogen, and the well-known tetrahedrally coordinated orthoborates, TaBO 4 , NbBO 4 , Fe 3 BO 6 , and AlMgBO 4 , − suggest that orthocarbonates can also be stable at ambient pressure.…”

Section: Introductionmentioning

confidence: 99%

Orthocarbonates of Ca, Sr, and Ba—The Appearance of sp³-Hybridized Carbon at a Low Pressure of 5 GPa and Dynamic Stability at Ambient Pressure

Gavryushkin

Sagatova

Sagatov

et al. 2021

ACS Earth Space Chem.

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Orthocarbonates are a newly discovered class of compounds that are stable at high pressures. The presence of sp3-hybridized carbon, having structural similarity to orthosilicates, and their potential participation in the global planetary carbon cycle have triggered intensive theoretical and experimental investigations into these compounds. Here, based on the density functional theory and crystal structure prediction calculations, we predict new stable crystal structures of the orthocarbonates Sr3CO5-Cmcm, Sr3CO5-I4/mcm, Ba2CO4-Pnma, and Ba3CO5-I4/mcm. Summarizing the obtained data, we show that orthocarbonates of alkaline-earth metals are isotypic to ambient-pressure orthosilicates with only rare exceptions. The lower-pressure stability limit for Ba-orthocarbonates is around 5 GPa. However, the stability limit increases with decreasing cation radius and reaches 13 GPa for Ca-orthocarbonates. Based on the calculations of Gibbs free energies with the quasi-harmonic approximation, the reaction 2M2CO4 = M3CO5 + MCO3 (M = Sr and Ba) is established. At 20 GPa, this reaction is realized at temperatures above 1080 K for Sr2CO4 and above 740 K for Ba2CO4, and the Clapeyron slope is positive in both cases. The obtained P–T diagrams for SrCO3 and BaCO3 show that equilibrium between the structures of aragonite and postaragonite is observed at 15–17 GPa for SrCO3 and 5–7 GPa for BaCO3. The transition pressure is almost independent of temperature. No other more favorable structures than postaragonite have been found for these compounds in the considered pressure range, up to 200 GPa. Thus, in contrast to CaCO3 and MgCO3, the transition from sp2 to sp3 hybridization is not realized for these compounds. Two of the found structures, Sr2CO4-Pnma and Sr3CO5-Cmcm, are dynamically stable at ambient pressure. This indicates the possibility of recovering the crystals from a high-pressure environment and conducting further laboratory investigation.

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Crystal Structure of Sinhalite MgAlBO₄ under High Pressure

Abstract: 18We report on high-pressure angle-dispersive x-ray diffraction data up to 27 GPa for natural MgAlBO4 The axial compressibilities are 1.06(2)·10 -3 , 2.17(2)·10 -3 and 1.30(3)·10 -3 GPa -1 for a , b and c axes,

Cited by 5 publications

References 40 publications

γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

Experimental and theoretical study of dense YBO3 and the influence of non-hydrostaticity

Orthocarbonates of Ca, Sr, and Ba—The Appearance of sp³-Hybridized Carbon at a Low Pressure of 5 GPa and Dynamic Stability at Ambient Pressure

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Crystal Structure of Sinhalite MgAlBO4 under High Pressure

Abstract: 18We report on high-pressure angle-dispersive x-ray diffraction data up to 27 GPa for natural MgAlBO4 The axial compressibilities are 1.06(2)·10 -3 , 2.17(2)·10 -3 and 1.30(3)·10 -3 GPa -1 for a , b and c axes,

Cited by 5 publications

References 40 publications

γ-BaB2O4: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO4 Tetrahedra

γ-BaB2O4: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO4 Tetrahedra

Experimental and theoretical study of dense YBO3 and the influence of non-hydrostaticity

Orthocarbonates of Ca, Sr, and Ba—The Appearance of sp3-Hybridized Carbon at a Low Pressure of 5 GPa and Dynamic Stability at Ambient Pressure

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Crystal Structure of Sinhalite MgAlBO₄ under High Pressure

γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

γ-BaB₂O₄: High-Pressure High-Temperature Polymorph of Barium Borate with Edge-Sharing BO₄ Tetrahedra

Orthocarbonates of Ca, Sr, and Ba—The Appearance of sp³-Hybridized Carbon at a Low Pressure of 5 GPa and Dynamic Stability at Ambient Pressure