Borates—crystal structures of prospective nonlinear optical materials: High anisotropy of the thermal expansion caused by anharmonic atomic vibrations

Rimma Bubnova, Sergey Volkov, Barbara Albert, Stanislav Filatov

Research output

11 Citations (Scopus)

Abstract

In the present study the thermal structure evolution is reviewed for known nonlinear optical borates such as β-BaB2O4, LiB3O5, CsLiB6O10, Li2B4O7, K2Al2B2O7, and α-BiB3O6, based on single-crystal and powder X-ray diffraction data collected over wide temperature ranges. Temperature-dependent measurements of further borates are presented for the first time: α-BaB2O4 (295-673 K), β-BaB2O4 (98-693 K), LiB3O5 (98-650 K) and K2Al2B2O7 (98-348 K). In addition to the established criteria for nonlinear optical (NLO) properties of crystals, here the role of the anisotropy and anharmonicity of the thermal vibrations of atoms is analysed as well as changes in their coordination spheres and the anisotropy of the thermal expansion of the crystal structure. Non-centrosymmetric borates, especially those that have NLO properties, often show distinct anisotropies for each cation in comparison to centrosymmetric borates. All considered NLO borates contain BO3 triangles, which are the principal cause of the strong anisotropy of the thermal expansion.

Original languageEnglish
Article number93
JournalCrystals
Volume7
Issue number3
DOIs
Publication statusPublished - 22 Mar 2017

Fingerprint

Borates
Optical materials
optical materials
borates
Thermal expansion
thermal expansion
Anisotropy
vibration
anisotropy
Optical properties
optical properties
triangles
X ray powder diffraction
Cations
Crystal structure
Positive ions
Single crystals
cations
Atoms
Temperature

Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Cite this

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abstract = "In the present study the thermal structure evolution is reviewed for known nonlinear optical borates such as β-BaB2O4, LiB3O5, CsLiB6O10, Li2B4O7, K2Al2B2O7, and α-BiB3O6, based on single-crystal and powder X-ray diffraction data collected over wide temperature ranges. Temperature-dependent measurements of further borates are presented for the first time: α-BaB2O4 (295-673 K), β-BaB2O4 (98-693 K), LiB3O5 (98-650 K) and K2Al2B2O7 (98-348 K). In addition to the established criteria for nonlinear optical (NLO) properties of crystals, here the role of the anisotropy and anharmonicity of the thermal vibrations of atoms is analysed as well as changes in their coordination spheres and the anisotropy of the thermal expansion of the crystal structure. Non-centrosymmetric borates, especially those that have NLO properties, often show distinct anisotropies for each cation in comparison to centrosymmetric borates. All considered NLO borates contain BO3 triangles, which are the principal cause of the strong anisotropy of the thermal expansion.",
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AU - Bubnova, Rimma

AU - Volkov, Sergey

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AU - Filatov, Stanislav

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AB - In the present study the thermal structure evolution is reviewed for known nonlinear optical borates such as β-BaB2O4, LiB3O5, CsLiB6O10, Li2B4O7, K2Al2B2O7, and α-BiB3O6, based on single-crystal and powder X-ray diffraction data collected over wide temperature ranges. Temperature-dependent measurements of further borates are presented for the first time: α-BaB2O4 (295-673 K), β-BaB2O4 (98-693 K), LiB3O5 (98-650 K) and K2Al2B2O7 (98-348 K). In addition to the established criteria for nonlinear optical (NLO) properties of crystals, here the role of the anisotropy and anharmonicity of the thermal vibrations of atoms is analysed as well as changes in their coordination spheres and the anisotropy of the thermal expansion of the crystal structure. Non-centrosymmetric borates, especially those that have NLO properties, often show distinct anisotropies for each cation in comparison to centrosymmetric borates. All considered NLO borates contain BO3 triangles, which are the principal cause of the strong anisotropy of the thermal expansion.

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