Insights into the Defect Structure of NaBa12(BO3)7F4 (NBBF) Crystals Using Raman Spectroscopy: Numerical and Experimental Study

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Insights into the Defect Structure of NaBa12(BO3)7F4 (NBBF) Crystals Using Raman Spectroscopy: Numerical and Experimental Study. / Bekker, Tatyana B.; Sagatov, Nursultan E.; Goryainov, Sergey V. et al.

In: Crystal Growth and Design, 15.05.2025.

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

BibTeX

@article{c3fc189aa8af49f8a646974547a4c026,

title = "Insights into the Defect Structure of NaBa12(BO3)7F4 (NBBF) Crystals Using Raman Spectroscopy: Numerical and Experimental Study",

abstract = "In spite of the fact that the NaBa12(BO3)7F4 (NBBF) crystals do not contain any chromophore ions and should be nominally colorless, their color changes from dark purple to light pink depending on the ratio of BaO, BaF2, B2O3, and Na2O compounds in the initial high-temperature solutions. The study of optical transparency, electronic properties, and Raman spectra with 532 and 325 nm excitation of differently colored NaBa12(BO3)7F4 (NBBF) crystals has been conducted. All Raman-active modes determined for the pristine NBBF structure by ab initio density functional calculations coincide perfectly well with the observed modes in the experimental spectra. However, apart from the modes typical of orthoborates, additional strong modes and their overtones appear in the resonant Raman spectra of intensively colored crystals. These modes are accounted for by the presence of an additional borate group in the channels of the structure.",

keywords = "Polarization, Raman spectroscopy, Crystal structure, Crystals, Oscillation",

author = "Bekker, {Tatyana B.} and Sagatov, {Nursultan E.} and Goryainov, {Sergey V.} and Mikhno, {Anastasiya O.} and Davydov, {Alexey V.} and Yelisseyev, {Alexander P.} and Romanenko, {Alexander V.} and Rashchenko, {Sergey V.}",

note = "This work was supported by the Russian Science Foundation, Grant No. 24-19-00252, https://www.rscf.ru/en/project/24-19-00252/ . This work was performed using equipment supported by the state assignment of Sobolev Institute of Geology and Mineralogy SB RAS of the Ministry of Science and Higher Education of the Russian Federation (State Record Number: 122041400176-0).",

year = "2025",

month = may,

day = "15",

doi = "10.1021/acs.cgd.5c00512",

language = "English",

journal = "Crystal Growth and Design",

issn = "1528-7483",

publisher = "ACS Publication",

}

RIS

TY - JOUR

T1 - Insights into the Defect Structure of NaBa12(BO3)7F4 (NBBF) Crystals Using Raman Spectroscopy: Numerical and Experimental Study

AU - Bekker, Tatyana B.

AU - Sagatov, Nursultan E.

AU - Goryainov, Sergey V.

AU - Mikhno, Anastasiya O.

AU - Davydov, Alexey V.

AU - Yelisseyev, Alexander P.

AU - Romanenko, Alexander V.

AU - Rashchenko, Sergey V.

N1 - This work was supported by the Russian Science Foundation, Grant No. 24-19-00252, https://www.rscf.ru/en/project/24-19-00252/ . This work was performed using equipment supported by the state assignment of Sobolev Institute of Geology and Mineralogy SB RAS of the Ministry of Science and Higher Education of the Russian Federation (State Record Number: 122041400176-0).

PY - 2025/5/15

Y1 - 2025/5/15

N2 - In spite of the fact that the NaBa12(BO3)7F4 (NBBF) crystals do not contain any chromophore ions and should be nominally colorless, their color changes from dark purple to light pink depending on the ratio of BaO, BaF2, B2O3, and Na2O compounds in the initial high-temperature solutions. The study of optical transparency, electronic properties, and Raman spectra with 532 and 325 nm excitation of differently colored NaBa12(BO3)7F4 (NBBF) crystals has been conducted. All Raman-active modes determined for the pristine NBBF structure by ab initio density functional calculations coincide perfectly well with the observed modes in the experimental spectra. However, apart from the modes typical of orthoborates, additional strong modes and their overtones appear in the resonant Raman spectra of intensively colored crystals. These modes are accounted for by the presence of an additional borate group in the channels of the structure.

AB - In spite of the fact that the NaBa12(BO3)7F4 (NBBF) crystals do not contain any chromophore ions and should be nominally colorless, their color changes from dark purple to light pink depending on the ratio of BaO, BaF2, B2O3, and Na2O compounds in the initial high-temperature solutions. The study of optical transparency, electronic properties, and Raman spectra with 532 and 325 nm excitation of differently colored NaBa12(BO3)7F4 (NBBF) crystals has been conducted. All Raman-active modes determined for the pristine NBBF structure by ab initio density functional calculations coincide perfectly well with the observed modes in the experimental spectra. However, apart from the modes typical of orthoborates, additional strong modes and their overtones appear in the resonant Raman spectra of intensively colored crystals. These modes are accounted for by the presence of an additional borate group in the channels of the structure.

KW - Polarization

KW - Raman spectroscopy

KW - Crystal structure

KW - Crystals

KW - Oscillation

UR - https://www.mendeley.com/catalogue/614046de-c052-3032-8162-e8f802275d7a/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-105005073963&origin=inward&txGid=9620364a387938edb049354feae85ec8

U2 - 10.1021/acs.cgd.5c00512

DO - 10.1021/acs.cgd.5c00512

M3 - Article

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

ER -

ID: 66684127