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Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti–O minerals.

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Title: Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti–O minerals.
Authors: Yamanaka, Takamitsu1 (AUTHOR) t.yamanaka@cap.ocn.ne.jp, Hattori, Takanori2 (AUTHOR)
Source: Physics & Chemistry of Minerals. Sep2026, Vol. 53 Issue 3, p1-11. 11p.
Subjects: Bulk modulus, Electron distribution, High pressure (Science), Vacancies in crystals, Iron oxides, Compressibility, Crystal lattices
Abstract: The iron-bearing FexTiyOz minerals are important terrestrial materials for plate tectonics studies and paleo-magnetism in geophysics. The bulk modulus of the FexTiyOz minerals, such as Fe3O4 (magnetite), Fe2TiO4. (ulvöspinel), FeTiO3 (ilmenite), Fe2TiO5 (pseudobrookite) are related to the compressions of cation sites and vacant site. Cation site partly occupied by Ti atom shows a smaller Ko than that of only Fe atom. The compressibility increases with increasing Ti content in FexTiyOz. The vacant sites in the unit cell are much larger volumes than cation sites in these four structures. The bulk moduli of these samples are very similar to those of their vacant sites. The compressibility of the cation site is much larger than those of the vacant sites. The cation distribution in the solid solutions have been carried out by neutron diffraction and X-ray diffraction studies. The Fe/Ti distribution has been examined as a function of pressure. The cation sites and vacant sites show different compressibility with increasing pressure. The cation sites of these minerals at high-pressure conditions were investigated to understand their strong electronic correlations. The crystal internal potential change under high pressure is in an equilibrium state of the external pressure by virial theorem. The structure changes such as high-low electron spin transition, Jahn–Teller effect and d-p-π hybridization in the Fe–O bonds are elucidated by present high-pressure experiments. The d-p-π hybridization in the octahedral cation site was discussed by molecular orbital calculation and it brings the deformation of the octahedral cation site. The deformation triggers the structure changes in the high-pressure polymorphs. [ABSTRACT FROM AUTHOR]
Copyright of Physics & Chemistry of Minerals is the property of Springer Nature 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.)
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  Data: Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti–O minerals.
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  Data: <searchLink fieldCode="AR" term="%22Yamanaka%2C+Takamitsu%22">Yamanaka, Takamitsu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> t.yamanaka@cap.ocn.ne.jp</i><br /><searchLink fieldCode="AR" term="%22Hattori%2C+Takanori%22">Hattori, Takanori</searchLink><relatesTo>2</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Physics+%26+Chemistry+of+Minerals%22">Physics & Chemistry of Minerals</searchLink>. Sep2026, Vol. 53 Issue 3, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+distribution%22">Electron distribution</searchLink><br /><searchLink fieldCode="DE" term="%22High+pressure+%28Science%29%22">High pressure (Science)</searchLink><br /><searchLink fieldCode="DE" term="%22Vacancies+in+crystals%22">Vacancies in crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Iron+oxides%22">Iron oxides</searchLink><br /><searchLink fieldCode="DE" term="%22Compressibility%22">Compressibility</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+lattices%22">Crystal lattices</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The iron-bearing FexTiyOz minerals are important terrestrial materials for plate tectonics studies and paleo-magnetism in geophysics. The bulk modulus of the FexTiyOz minerals, such as Fe3O4 (magnetite), Fe2TiO4. (ulvöspinel), FeTiO3 (ilmenite), Fe2TiO5 (pseudobrookite) are related to the compressions of cation sites and vacant site. Cation site partly occupied by Ti atom shows a smaller Ko than that of only Fe atom. The compressibility increases with increasing Ti content in FexTiyOz. The vacant sites in the unit cell are much larger volumes than cation sites in these four structures. The bulk moduli of these samples are very similar to those of their vacant sites. The compressibility of the cation site is much larger than those of the vacant sites. The cation distribution in the solid solutions have been carried out by neutron diffraction and X-ray diffraction studies. The Fe/Ti distribution has been examined as a function of pressure. The cation sites and vacant sites show different compressibility with increasing pressure. The cation sites of these minerals at high-pressure conditions were investigated to understand their strong electronic correlations. The crystal internal potential change under high pressure is in an equilibrium state of the external pressure by virial theorem. The structure changes such as high-low electron spin transition, Jahn–Teller effect and d-p-π hybridization in the Fe–O bonds are elucidated by present high-pressure experiments. The d-p-π hybridization in the octahedral cation site was discussed by molecular orbital calculation and it brings the deformation of the octahedral cation site. The deformation triggers the structure changes in the high-pressure polymorphs. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Physics & Chemistry of Minerals is the property of Springer Nature 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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        Value: 10.1007/s00269-026-01350-2
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      – Code: eng
        Text: English
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        PageCount: 11
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      – SubjectFull: Bulk modulus
        Type: general
      – SubjectFull: Electron distribution
        Type: general
      – SubjectFull: High pressure (Science)
        Type: general
      – SubjectFull: Vacancies in crystals
        Type: general
      – SubjectFull: Iron oxides
        Type: general
      – SubjectFull: Compressibility
        Type: general
      – SubjectFull: Crystal lattices
        Type: general
    Titles:
      – TitleFull: Bulk modulus and electron density distribution of high-pressure polymorphs of Fe-Ti–O minerals.
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            – D: 01
              M: 09
              Text: Sep2026
              Type: published
              Y: 2026
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