A new salt-inclusion compound, |Ag4Br|@[B7O12], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice

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A new salt-inclusion compound, |Ag₄Br|@[B₇O₁₂], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice. / Volkov, Sergey N.; Charkin, Dmitri O.; Manelis, Lev S.; Arsent'ev, Maxim Yu; Yukhno, Valentina A.; Povolotskiy, Alexey V.; Ugolkov, Valery L.; Krzhizhanovskaya, Maria G.; Firsova, Vera A.; Aksenov, Sergey M.; Bubnova, Rimma S.

In: Solid State Sciences, Vol. 125, 106831, 01.03.2022.

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

BibTeX

@article{ecabb5de08ac4a28a27e8a6f4c3db7b6,

title = "A new salt-inclusion compound, |Ag4Br|@[B7O12], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice",

abstract = "A new triclinic layered borate, |Ag4Br|@[B7O12], has been prepared by glass crystallization and slow cooling stoichiometric melts in evacuated silica ampoules. The structure is based upon a layered borate anion 7:∞2 [(4: 2Δ + 2 T) + (3: 2Δ + T)] with an architecture yet not observed among inorganic borates. The layers consist of two parts comprised of tri- and tetraborate groups; it is ∼7 {\AA} thick and oriented parallel to (001). The interlayer space is filled by the cationic [Ag4Br]3+sublattice exhibiting disorder and anharmonicity at the silver sites. The new compound was characterized by thermal analysis, high-temperature powder X-ray diffraction, vibrational and UV–Vis–NIR spectroscopy, as well as DFT calculations. For the triclinic unit cell, the eigenvalues of the thermal expansion tensor and the orientation of the thermal expansion tensor relative to the crystallographic axes are determined. The thermal expansion of the new borate bromide is strongly anisotropic, being marginal in the plane of the B–O layers (α11 = 8.2 (1), α22 = 4.71 (3) × 10−6 °С−1) while quite large in the normal direction (α33 = 38.2 (3) × 10−6).",

keywords = "Anharmonicity, Borates, Crystal structure, Salt-inclusion structure, Thermal expansion, Х-ray diffraction",

author = "Volkov, {Sergey N.} and Charkin, {Dmitri O.} and Manelis, {Lev S.} and Arsent'ev, {Maxim Yu} and Yukhno, {Valentina A.} and Povolotskiy, {Alexey V.} and Ugolkov, {Valery L.} and Krzhizhanovskaya, {Maria G.} and Firsova, {Vera A.} and Aksenov, {Sergey M.} and Bubnova, {Rimma S.}",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Masson SAS",

year = "2022",

month = mar,

day = "1",

doi = "10.1016/j.solidstatesciences.2022.106831",

language = "English",

volume = "125",

journal = "Solid State Sciences",

issn = "1293-2558",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - A new salt-inclusion compound, |Ag4Br|@[B7O12], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice

AU - Volkov, Sergey N.

AU - Charkin, Dmitri O.

AU - Manelis, Lev S.

AU - Arsent'ev, Maxim Yu

AU - Yukhno, Valentina A.

AU - Povolotskiy, Alexey V.

AU - Ugolkov, Valery L.

AU - Krzhizhanovskaya, Maria G.

AU - Firsova, Vera A.

AU - Aksenov, Sergey M.

AU - Bubnova, Rimma S.

PY - 2022/3/1

Y1 - 2022/3/1

N2 - A new triclinic layered borate, |Ag4Br|@[B7O12], has been prepared by glass crystallization and slow cooling stoichiometric melts in evacuated silica ampoules. The structure is based upon a layered borate anion 7:∞2 [(4: 2Δ + 2 T) + (3: 2Δ + T)] with an architecture yet not observed among inorganic borates. The layers consist of two parts comprised of tri- and tetraborate groups; it is ∼7 Å thick and oriented parallel to (001). The interlayer space is filled by the cationic [Ag4Br]3+sublattice exhibiting disorder and anharmonicity at the silver sites. The new compound was characterized by thermal analysis, high-temperature powder X-ray diffraction, vibrational and UV–Vis–NIR spectroscopy, as well as DFT calculations. For the triclinic unit cell, the eigenvalues of the thermal expansion tensor and the orientation of the thermal expansion tensor relative to the crystallographic axes are determined. The thermal expansion of the new borate bromide is strongly anisotropic, being marginal in the plane of the B–O layers (α11 = 8.2 (1), α22 = 4.71 (3) × 10−6 °С−1) while quite large in the normal direction (α33 = 38.2 (3) × 10−6).

AB - A new triclinic layered borate, |Ag4Br|@[B7O12], has been prepared by glass crystallization and slow cooling stoichiometric melts in evacuated silica ampoules. The structure is based upon a layered borate anion 7:∞2 [(4: 2Δ + 2 T) + (3: 2Δ + T)] with an architecture yet not observed among inorganic borates. The layers consist of two parts comprised of tri- and tetraborate groups; it is ∼7 Å thick and oriented parallel to (001). The interlayer space is filled by the cationic [Ag4Br]3+sublattice exhibiting disorder and anharmonicity at the silver sites. The new compound was characterized by thermal analysis, high-temperature powder X-ray diffraction, vibrational and UV–Vis–NIR spectroscopy, as well as DFT calculations. For the triclinic unit cell, the eigenvalues of the thermal expansion tensor and the orientation of the thermal expansion tensor relative to the crystallographic axes are determined. The thermal expansion of the new borate bromide is strongly anisotropic, being marginal in the plane of the B–O layers (α11 = 8.2 (1), α22 = 4.71 (3) × 10−6 °С−1) while quite large in the normal direction (α33 = 38.2 (3) × 10−6).

KW - Anharmonicity

KW - Borates

KW - Crystal structure

KW - Salt-inclusion structure

KW - Thermal expansion

KW - Х-ray diffraction

UR - http://www.scopus.com/inward/record.url?scp=85123897856&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/8472b4a1-36c0-3402-ae78-3dc08b171281/

U2 - 10.1016/j.solidstatesciences.2022.106831

DO - 10.1016/j.solidstatesciences.2022.106831

M3 - Article

AN - SCOPUS:85123897856

VL - 125

JO - Solid State Sciences

JF - Solid State Sciences

SN - 1293-2558

M1 - 106831

ER -

ID: 92541212