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Li2B4O7 crystal structure in anharmonic approximation at 20, 200, 400 and 500 °C.

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Title: Li2B4O7 crystal structure in anharmonic approximation at 20, 200, 400 and 500 °C.
Authors: Sennova, Natalia1 sennatalia@yandex.ru, Bubnova, Rimma2, Shepelev, Jurii2, Filatov, Stanislav1, Yakovleva, Olga3
Source: Journal of Alloys & Compounds. Jan2007, Vol. 428 Issue 1/2, p290-296. 7p.
Subjects: Lithium, Oxygen, Boron, Vibration (Mechanics)
Abstract: Li2B4O7 crystal structure was studied at elevated temperatures and refined in anharmonic approximation: 20 °C, a = 9.475(3), c = 10.283(6) Å, 883 F(h k l), R = 0.015; 200 °C, a = 9.501(3), c = 10.275(6) Å, 826 F(h k l), R = 0.021; 400 °C, a = 9.535(3), c = 10.295(8) Å, 809 F(h k l), R = 0.022; and 500 °C, a = 9.550(3), c = 10.295(6) Å, 779 F(h k l), R = 0.029. B—O bond lengths were corrected in a view of O and B atomic vibrations. Refinement of anharmonic components of atomic temperature factors has revealed high asymmetry of Li thermal vibrations. The behaviour of tetraborate groups was studied. A stability of rigid B—O groups configuration was indicated, as in the case of β—CsB5O8, LiB3O5 and β-Na2B8O13, studied by us earlier. The boron–oxygen framework expands as a three-dimensional hinge; B—O—B and O—B—O angles inside tetraborate groups practically do not change, while B1—O1—B2 angles between the groups increase to 1.6° on heating up to 500 °C due to O1 atoms shifts letting Li atom to fall through oxygen atoms along c-axis causing the contraction in this direction. [Copyright &y& Elsevier]
Copyright of Journal of Alloys & Compounds is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 23553001
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Label: Title
  Group: Ti
  Data: Li<subscript>2</subscript>B<subscript>4</subscript>O<subscript>7</subscript> crystal structure in anharmonic approximation at 20, 200, 400 and 500 °C.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Sennova%2C+Natalia%22">Sennova, Natalia</searchLink><relatesTo>1</relatesTo><i> sennatalia@yandex.ru</i><br /><searchLink fieldCode="AR" term="%22Bubnova%2C+Rimma%22">Bubnova, Rimma</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Shepelev%2C+Jurii%22">Shepelev, Jurii</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Filatov%2C+Stanislav%22">Filatov, Stanislav</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yakovleva%2C+Olga%22">Yakovleva, Olga</searchLink><relatesTo>3</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Alloys+%26+Compounds%22">Journal of Alloys & Compounds</searchLink>. Jan2007, Vol. 428 Issue 1/2, p290-296. 7p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Lithium%22">Lithium</searchLink><br /><searchLink fieldCode="DE" term="%22Oxygen%22">Oxygen</searchLink><br /><searchLink fieldCode="DE" term="%22Boron%22">Boron</searchLink><br /><searchLink fieldCode="DE" term="%22Vibration+%28Mechanics%29%22">Vibration (Mechanics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Li2B4O7 crystal structure was studied at elevated temperatures and refined in anharmonic approximation: 20 °C, a = 9.475(3), c = 10.283(6) Å, 883 F(h k l), R = 0.015; 200 °C, a = 9.501(3), c = 10.275(6) Å, 826 F(h k l), R = 0.021; 400 °C, a = 9.535(3), c = 10.295(8) Å, 809 F(h k l), R = 0.022; and 500 °C, a = 9.550(3), c = 10.295(6) Å, 779 F(h k l), R = 0.029. B—O bond lengths were corrected in a view of O and B atomic vibrations. Refinement of anharmonic components of atomic temperature factors has revealed high asymmetry of Li thermal vibrations. The behaviour of tetraborate groups was studied. A stability of rigid B—O groups configuration was indicated, as in the case of β—CsB5O8, LiB3O5 and β-Na2B8O13, studied by us earlier. The boron–oxygen framework expands as a three-dimensional hinge; B—O—B and O—B—O angles inside tetraborate groups practically do not change, while B1—O1—B2 angles between the groups increase to 1.6° on heating up to 500 °C due to O1 atoms shifts letting Li atom to fall through oxygen atoms along c-axis causing the contraction in this direction. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Alloys & Compounds is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jallcom.2006.03.049
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 290
    Subjects:
      – SubjectFull: Lithium
        Type: general
      – SubjectFull: Oxygen
        Type: general
      – SubjectFull: Boron
        Type: general
      – SubjectFull: Vibration (Mechanics)
        Type: general
    Titles:
      – TitleFull: Li2B4O7 crystal structure in anharmonic approximation at 20, 200, 400 and 500 °C.
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          Name:
            NameFull: Sennova, Natalia
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            NameFull: Bubnova, Rimma
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            NameFull: Shepelev, Jurii
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            NameFull: Filatov, Stanislav
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            NameFull: Yakovleva, Olga
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            – D: 31
              M: 01
              Text: Jan2007
              Type: published
              Y: 2007
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              Value: 1/2
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