Ba5Gd3(BO3)6F: A new alkaline earth-rare earth fluoroborate with magnetocaloric effect

Yuwei Chen; Pifu Gong; Zuhua Chen; Juhe Liu; Ruixin Guo; Jun Shen; Heng Tu; Guochun Zhang

doi:10.1016/j.jssc.2024.124727

Ba₅Gd₃(BO₃)₆F: A new alkaline earth-rare earth fluoroborate with magnetocaloric effect

Yuwei Chen, Pifu Gong, Zuhua Chen, Juhe Liu, Ruixin Guo, Jun Shen, Heng Tu^*, Guochun Zhang^*

^*Corresponding author for this work

School of Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

A new alkaline-earth and Gd³⁺ borate, Ba₅Gd₃(BO₃)₆F, has been successfully grown through a high-temperature solution method employing a BaF₂-NaF-B₂O₃ flux. This compound crystallizes in the monoclinic space group P2₁/c with lattice parameters of a = 13.679(4) Å, b = 8.694(3) Å, c = 7.664(2) Å, β = 99.116(7)°, V = 899.9(5) Å³, and Z = 1. Its three-dimensional structure consists of the [Ba/GdO] polyhedra and [FBa₄Gd₂] octahedra layers. Magnetic analysis reveals that Ba₅Gd₃(BO₃)₆F exhibits a magnetocaloric effect with a maximum −ΔS_m of 29.86 J kg^–1 K^–1 at 3 K and 9 T. Additionally, the thermal stability, along with infrared (IR) and ultraviolet–visible–near-infrared (UV–Vis–NIR) diffuse reflectance spectra, were thoroughly examined. First-principles calculations further explored the electronic band structure and densities of states.

Original language	English
Article number	124727
Journal	Journal of Solid State Chemistry
Volume	335
DOIs	https://doi.org/10.1016/j.jssc.2024.124727
Publication status	Published - Jul 2024

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title = "Ba5Gd3(BO3)6F: A new alkaline earth-rare earth fluoroborate with magnetocaloric effect",

abstract = "A new alkaline-earth and Gd3+ borate, Ba5Gd3(BO3)6F, has been successfully grown through a high-temperature solution method employing a BaF2-NaF-B2O3 flux. This compound crystallizes in the monoclinic space group P21/c with lattice parameters of a = 13.679(4) {\AA}, b = 8.694(3) {\AA}, c = 7.664(2) {\AA}, β = 99.116(7)°, V = 899.9(5) {\AA}3, and Z = 1. Its three-dimensional structure consists of the [Ba/GdO] polyhedra and [FBa4Gd2] octahedra layers. Magnetic analysis reveals that Ba5Gd3(BO3)6F exhibits a magnetocaloric effect with a maximum −ΔSm of 29.86 J kg–1 K–1 at 3 K and 9 T. Additionally, the thermal stability, along with infrared (IR) and ultraviolet–visible–near-infrared (UV–Vis–NIR) diffuse reflectance spectra, were thoroughly examined. First-principles calculations further explored the electronic band structure and densities of states.",

author = "Yuwei Chen and Pifu Gong and Zuhua Chen and Juhe Liu and Ruixin Guo and Jun Shen and Heng Tu and Guochun Zhang",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Inc.",

year = "2024",

month = jul,

doi = "10.1016/j.jssc.2024.124727",

language = "English",

volume = "335",

journal = "Journal of Solid State Chemistry",

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T2 - A new alkaline earth-rare earth fluoroborate with magnetocaloric effect

AU - Chen, Yuwei

AU - Gong, Pifu

AU - Chen, Zuhua

AU - Liu, Juhe

AU - Guo, Ruixin

AU - Shen, Jun

AU - Tu, Heng

AU - Zhang, Guochun

PY - 2024/7

Y1 - 2024/7

N2 - A new alkaline-earth and Gd3+ borate, Ba5Gd3(BO3)6F, has been successfully grown through a high-temperature solution method employing a BaF2-NaF-B2O3 flux. This compound crystallizes in the monoclinic space group P21/c with lattice parameters of a = 13.679(4) Å, b = 8.694(3) Å, c = 7.664(2) Å, β = 99.116(7)°, V = 899.9(5) Å3, and Z = 1. Its three-dimensional structure consists of the [Ba/GdO] polyhedra and [FBa4Gd2] octahedra layers. Magnetic analysis reveals that Ba5Gd3(BO3)6F exhibits a magnetocaloric effect with a maximum −ΔSm of 29.86 J kg–1 K–1 at 3 K and 9 T. Additionally, the thermal stability, along with infrared (IR) and ultraviolet–visible–near-infrared (UV–Vis–NIR) diffuse reflectance spectra, were thoroughly examined. First-principles calculations further explored the electronic band structure and densities of states.

AB - A new alkaline-earth and Gd3+ borate, Ba5Gd3(BO3)6F, has been successfully grown through a high-temperature solution method employing a BaF2-NaF-B2O3 flux. This compound crystallizes in the monoclinic space group P21/c with lattice parameters of a = 13.679(4) Å, b = 8.694(3) Å, c = 7.664(2) Å, β = 99.116(7)°, V = 899.9(5) Å3, and Z = 1. Its three-dimensional structure consists of the [Ba/GdO] polyhedra and [FBa4Gd2] octahedra layers. Magnetic analysis reveals that Ba5Gd3(BO3)6F exhibits a magnetocaloric effect with a maximum −ΔSm of 29.86 J kg–1 K–1 at 3 K and 9 T. Additionally, the thermal stability, along with infrared (IR) and ultraviolet–visible–near-infrared (UV–Vis–NIR) diffuse reflectance spectra, were thoroughly examined. First-principles calculations further explored the electronic band structure and densities of states.

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DO - 10.1016/j.jssc.2024.124727

M3 - Article

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SN - 0022-4596

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JF - Journal of Solid State Chemistry

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ER -

Ba₅Gd₃(BO₃)₆F: A new alkaline earth-rare earth fluoroborate with magnetocaloric effect

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