Simulation of metal ion coordination sphere in crystals with fluorite structure

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Simulation of metal ion coordination sphere in crystals with fluorite structure. / Semenov, S. G.; Bedrina, M. E.; Titov, A. V.

In: Russian Journal of General Chemistry, Vol. 87, No. 11, 01.11.2017, p. 2750-2753.

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

BibTeX

@article{5fad7ab988604964b09632f38ac66d67,

title = "Simulation of metal ion coordination sphere in crystals with fluorite structure",

abstract = "Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in the (Oh)-Ca7F14 cluster. The Ca–F and F–F interatomic distances in the cluster are 3–4% shorter than in the crystal. The symmetry of the (Oh)–(ScCa6F14)+ cluster mimicking the cationic defect after the β-decay of 45Ca does not correspond to the energy minimum. The increase in the cation charge from 1.79 to 2.80 a. u. reduces the radius of the first coordination sphere by 0.14 {\AA}. For ytterbium dihalides, the bond lengths Yb–F 2.344, Yb–Cl 2.897 {\AA} and the cation charges 1.81, 1.64 a. u., respectively, have been found.",

keywords = "calcium-45 β-decay, cationic defect, DFT method, fluorite, heptamer, MP2, structure, ytterbium dichloride, ytterbium difluoride",

author = "Semenov, {S. G.} and Bedrina, {M. E.} and Titov, {A. V.}",

year = "2017",

month = nov,

day = "1",

doi = "10.1134/S107036321711038X",

language = "English",

volume = "87",

pages = "2750--2753",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "11",

}

RIS

TY - JOUR

T1 - Simulation of metal ion coordination sphere in crystals with fluorite structure

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Titov, A. V.

PY - 2017/11/1

Y1 - 2017/11/1

N2 - Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in the (Oh)-Ca7F14 cluster. The Ca–F and F–F interatomic distances in the cluster are 3–4% shorter than in the crystal. The symmetry of the (Oh)–(ScCa6F14)+ cluster mimicking the cationic defect after the β-decay of 45Ca does not correspond to the energy minimum. The increase in the cation charge from 1.79 to 2.80 a. u. reduces the radius of the first coordination sphere by 0.14 Å. For ytterbium dihalides, the bond lengths Yb–F 2.344, Yb–Cl 2.897 Å and the cation charges 1.81, 1.64 a. u., respectively, have been found.

AB - Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in the (Oh)-Ca7F14 cluster. The Ca–F and F–F interatomic distances in the cluster are 3–4% shorter than in the crystal. The symmetry of the (Oh)–(ScCa6F14)+ cluster mimicking the cationic defect after the β-decay of 45Ca does not correspond to the energy minimum. The increase in the cation charge from 1.79 to 2.80 a. u. reduces the radius of the first coordination sphere by 0.14 Å. For ytterbium dihalides, the bond lengths Yb–F 2.344, Yb–Cl 2.897 Å and the cation charges 1.81, 1.64 a. u., respectively, have been found.

KW - calcium-45 β-decay

KW - cationic defect

KW - DFT method

KW - fluorite

KW - heptamer

KW - MP2

KW - structure

KW - ytterbium dichloride

KW - ytterbium difluoride

UR - http://www.scopus.com/inward/record.url?scp=85038413433&partnerID=8YFLogxK

U2 - 10.1134/S107036321711038X

DO - 10.1134/S107036321711038X

M3 - Letter

AN - SCOPUS:85038413433

VL - 87

SP - 2750

EP - 2753

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 11

ER -

ID: 11797767