Ba3(BO3)2: the first example of dynamic disorder in a borate crystal-Reference-Cited by-同舟云学术

Ba₃(BO₃)₂: the first example of dynamic disorder in a borate crystal

Published:2022 Issue:27 Volume:24 Page:16437-16441
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sagatov Nursultan E.¹²^ORCID,Gavryushkin Pavel N.¹²^ORCID,Bekker Tatyana B.¹²³^ORCID,Litasov Konstantin D.⁴⁵

Affiliation:

1. Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, 630090, Novosibirsk, Russian Federation

2. Novosibirsk State University, 630090, Novosibirsk, Russian Federation

3. Novosibirsk State University of Architecture, Design and Arts (NSUADA), 630099, Novosibirsk, Russian Federation

4. Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, 108840, Troitsk, Moscow, Russian Federation

5. Fersman Mineralogical Museum, Russian Academy of Sciences, 119071, Moscow, Russian Federation

Abstract

Based on ab initio molecular dynamic simulations, dynamic disorder of BO3 groups in the Ba3(BO3)2 compound has been established. This is the first example of dynamic disorder in borates.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01846B

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