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Structural and Vibrational Properties of Calcium, Strontium, Barium, and Lead Borophosphates from First Principles.

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Title: Structural and Vibrational Properties of Calcium, Strontium, Barium, and Lead Borophosphates from First Principles.
Authors: Zhuravlev, Yu. N.1 (AUTHOR) zhur@kemsu.ru
Source: Journal of Structural Chemistry. Jun2025, Vol. 66 Issue 6, p1211-1228. 18p.
Subjects: Equations of state, Bulk modulus, Chemical bonds, Raman spectroscopy, Density functional theory
Abstract: It is shown by first-principles calculations within the density functional theory (B3LYP hybrid functional and a basis set of localized orbitals implemented in the CRYSTAL package) that the CaBPO5 and SrBPO5 borophosphates can adopt both P3121 and P3221 symmetries, whereas PbBPO5 and BaBPO5 tend to adopt the former and the latter symmetry, respectively. Three non-equivalent oxygen atoms participate in the formation of BO4 (O1, O3) tetrahedral borates, forming chains via O3 atoms, and PO4 (O1, O2) phosphates, forming chained BPO5 complexes via common O1 atoms. The latter complexes contain A cations (A = Ca, Sr, Ba, Pb), each surrounded by ten oxygen atoms AO10, two O2 pairs (nearest), O1 atom, and one pair of O3 atoms. This structure is manifested in the calculated IR, reflection, and Raman spectra whose individual bands correspond to the vibrations of structural groups with a main contribution from individual oxygen atoms. The chain structure ensures stable behavior under hydrostatic pressure with a bulk modulus above 90 GPa. Nonuniform compression of intramolecular bonds and A–O distances causes different modes of Grüneisen parameters characterizing the behavior of vibrational spectra under pressure. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Structural Chemistry 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: Structural and Vibrational Properties of Calcium, Strontium, Barium, and Lead Borophosphates from First Principles.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Structural+Chemistry%22">Journal of Structural Chemistry</searchLink>. Jun2025, Vol. 66 Issue 6, p1211-1228. 18p.
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  Data: <searchLink fieldCode="DE" term="%22Equations+of+state%22">Equations of state</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+bonds%22">Chemical bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink>
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  Data: It is shown by first-principles calculations within the density functional theory (B3LYP hybrid functional and a basis set of localized orbitals implemented in the CRYSTAL package) that the CaBPO5 and SrBPO5 borophosphates can adopt both P3121 and P3221 symmetries, whereas PbBPO5 and BaBPO5 tend to adopt the former and the latter symmetry, respectively. Three non-equivalent oxygen atoms participate in the formation of BO4 (O1, O3) tetrahedral borates, forming chains via O3 atoms, and PO4 (O1, O2) phosphates, forming chained BPO5 complexes via common O1 atoms. The latter complexes contain A cations (A = Ca, Sr, Ba, Pb), each surrounded by ten oxygen atoms AO10, two O2 pairs (nearest), O1 atom, and one pair of O3 atoms. This structure is manifested in the calculated IR, reflection, and Raman spectra whose individual bands correspond to the vibrations of structural groups with a main contribution from individual oxygen atoms. The chain structure ensures stable behavior under hydrostatic pressure with a bulk modulus above 90 GPa. Nonuniform compression of intramolecular bonds and A–O distances causes different modes of Grüneisen parameters characterizing the behavior of vibrational spectra under pressure. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Structural Chemistry 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: 10.1134/S0022476625060095
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        Text: English
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        Type: general
      – SubjectFull: Bulk modulus
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      – SubjectFull: Chemical bonds
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      – SubjectFull: Raman spectroscopy
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              Text: Jun2025
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