First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure

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First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure. / Sagatov, Nursultan E.; Bekker, Tatyana B.; Davydov, Alexey V.

In: Physica B: Condensed Matter, Vol. 739, 418946, 01.10.2026.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{21a007be847a4fbb8b80c43764518c52,

title = "First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure",

abstract = "The fluorooxoborate Ba3B2O3F6, first identified in the BaF2–B2O3 phase diagram by Berul{\textquoteright} and Nikonova [Berul{\textquoteright} and Nikonova, Russ. J. Inorg. Chem., 1966, 11, 910] but never structurally characterized, is investigated here using the evolutionary structure prediction. Phonon dispersion calculations confirm the dynamical stability of the predicted Ba3B2O3F6 structure, while enthalpy analysis reveals that Ba3B2O3F6 is thermodynamically metastable at ambient and elevated pressures up to 10 GPa. Electronic structure calculations using the HSE06 hybrid functional yield a wide indirect band gap of 7.37 eV, indicating deep-ultraviolet transparency (absorption edge ∼170 nm). In addition, to facilitate the identification of vibrational signatures in future experiments, the Raman spectrum of the predicted Ba3B2O3F6 was calculated. These results fill a long-standing gap in the understanding of the BaF2–B2O3 system and suggest that Ba3B2O3F6, though thermodynamically metastable, may be synthesizable as a metastable phase with deep-UV transparency.",

keywords = "Density functional theory, Electronic properties, Fluorooxoborates, High pressure, Phase stability",

author = "Sagatov, {Nursultan E.} and Bekker, {Tatyana B.} and Davydov, {Alexey V.}",

note = "This work was supported by the Russian Science Foundation, grant № 24-19-00252 (https://www.rscf.ru/project/24-19-00252/). The calculations were performed using computational resources provided by the state assignment of IGM SB RAS (FWZN-2026- 0014).",

year = "2026",

month = oct,

day = "1",

doi = "10.1016/j.physb.2026.418946",

language = "English",

volume = "739",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier Science Publishing Company, Inc.",

}

RIS

TY - JOUR

T1 - First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure

AU - Sagatov, Nursultan E.

AU - Bekker, Tatyana B.

AU - Davydov, Alexey V.

N1 - This work was supported by the Russian Science Foundation, grant № 24-19-00252 (https://www.rscf.ru/project/24-19-00252/). The calculations were performed using computational resources provided by the state assignment of IGM SB RAS (FWZN-2026- 0014).

PY - 2026/10/1

Y1 - 2026/10/1

N2 - The fluorooxoborate Ba3B2O3F6, first identified in the BaF2–B2O3 phase diagram by Berul’ and Nikonova [Berul’ and Nikonova, Russ. J. Inorg. Chem., 1966, 11, 910] but never structurally characterized, is investigated here using the evolutionary structure prediction. Phonon dispersion calculations confirm the dynamical stability of the predicted Ba3B2O3F6 structure, while enthalpy analysis reveals that Ba3B2O3F6 is thermodynamically metastable at ambient and elevated pressures up to 10 GPa. Electronic structure calculations using the HSE06 hybrid functional yield a wide indirect band gap of 7.37 eV, indicating deep-ultraviolet transparency (absorption edge ∼170 nm). In addition, to facilitate the identification of vibrational signatures in future experiments, the Raman spectrum of the predicted Ba3B2O3F6 was calculated. These results fill a long-standing gap in the understanding of the BaF2–B2O3 system and suggest that Ba3B2O3F6, though thermodynamically metastable, may be synthesizable as a metastable phase with deep-UV transparency.

AB - The fluorooxoborate Ba3B2O3F6, first identified in the BaF2–B2O3 phase diagram by Berul’ and Nikonova [Berul’ and Nikonova, Russ. J. Inorg. Chem., 1966, 11, 910] but never structurally characterized, is investigated here using the evolutionary structure prediction. Phonon dispersion calculations confirm the dynamical stability of the predicted Ba3B2O3F6 structure, while enthalpy analysis reveals that Ba3B2O3F6 is thermodynamically metastable at ambient and elevated pressures up to 10 GPa. Electronic structure calculations using the HSE06 hybrid functional yield a wide indirect band gap of 7.37 eV, indicating deep-ultraviolet transparency (absorption edge ∼170 nm). In addition, to facilitate the identification of vibrational signatures in future experiments, the Raman spectrum of the predicted Ba3B2O3F6 was calculated. These results fill a long-standing gap in the understanding of the BaF2–B2O3 system and suggest that Ba3B2O3F6, though thermodynamically metastable, may be synthesizable as a metastable phase with deep-UV transparency.

KW - Density functional theory

KW - Electronic properties

KW - Fluorooxoborates

KW - High pressure

KW - Phase stability

UR - http://scopus.com/pages/publications/105041858410

UR - https://www.mendeley.com/catalogue/88da24f2-741d-34dd-9827-b9d625ae8b01/

U2 - 10.1016/j.physb.2026.418946

DO - 10.1016/j.physb.2026.418946

M3 - Article

VL - 739

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

SN - 0921-4526

M1 - 418946

ER -

ID: 79968361