Ba4RuMn2O10: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

Callista M. Skaggs; Peter E. Siegfried; Jun Sang Cho; Yan Xin; V. Ovidiu Garlea; Keith M. Taddei; Hari Bhandari; Mark Croft; Nirmal J. Ghimire; Joon I. Jang; Xiaoyan Tan

doi:10.1021/acs.chemmater.4c00586

Ba₄RuMn₂O₁₀: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

Callista M. Skaggs, Peter E. Siegfried, Jun Sang Cho, Yan Xin, V. Ovidiu Garlea, Keith M. Taddei, Hari Bhandari, Mark Croft, Nirmal J. Ghimire, Joon I. Jang, Xiaoyan Tan

Direct Geometry

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Abstract

Phase-pure polycrystalline Ba₄RuMn₂O₁₀ was prepared and determined to adopt the noncentrosymmetric polar crystal structure (space group Cmc2₁) based on results of second harmonic generation, convergent beam electron diffraction, and Rietveld refinements using powder neutron diffraction data. The crystal structure features zigzag chains of corner-shared trimers, which contain three distorted face-sharing octahedra. The three metal sites in the trimers are occupied by disordered Ru/Mn with three different ratios: Ru1:Mn1 = 0.202(8):0.798(8), Ru2:Mn2 = 0.27(1):0.73(1), and Ru3:Mn3 = 0.40(1):0.60(1), successfully lowering the symmetry and inducing the polar crystal structure from the centrosymmetric parent compounds Ba₄T₃O₁₀ (T = Mn, Ru; space group Cmca). The valence state of Ru/Mn is confirmed to be +4 according to X-ray absorption near-edge spectroscopy. Ba₄RuMn₂O₁₀ is a narrow bandgap (∼0.6 eV) semiconductor exhibiting spin-glass behavior with strong magnetic frustration and antiferromagnetic interactions.

Original language	English
Journal	Chemistry of Materials
DOIs	https://doi.org/10.1021/acs.chemmater.4c00586
State	Accepted/In press - 2024

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@article{0bac07fbf679462eab8e549f8248b448,

title = "Ba4RuMn2O10: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers",

abstract = "Phase-pure polycrystalline Ba4RuMn2O10 was prepared and determined to adopt the noncentrosymmetric polar crystal structure (space group Cmc21) based on results of second harmonic generation, convergent beam electron diffraction, and Rietveld refinements using powder neutron diffraction data. The crystal structure features zigzag chains of corner-shared trimers, which contain three distorted face-sharing octahedra. The three metal sites in the trimers are occupied by disordered Ru/Mn with three different ratios: Ru1:Mn1 = 0.202(8):0.798(8), Ru2:Mn2 = 0.27(1):0.73(1), and Ru3:Mn3 = 0.40(1):0.60(1), successfully lowering the symmetry and inducing the polar crystal structure from the centrosymmetric parent compounds Ba4T3O10 (T = Mn, Ru; space group Cmca). The valence state of Ru/Mn is confirmed to be +4 according to X-ray absorption near-edge spectroscopy. Ba4RuMn2O10 is a narrow bandgap (∼0.6 eV) semiconductor exhibiting spin-glass behavior with strong magnetic frustration and antiferromagnetic interactions.",

author = "Skaggs, {Callista M.} and Siegfried, {Peter E.} and Cho, {Jun Sang} and Yan Xin and Garlea, {V. Ovidiu} and Taddei, {Keith M.} and Hari Bhandari and Mark Croft and Ghimire, {Nirmal J.} and Jang, {Joon I.} and Xiaoyan Tan",

note = "Publisher Copyright: {\textcopyright} 2024 The Authors. Published by American Chemical Society.",

year = "2024",

doi = "10.1021/acs.chemmater.4c00586",

language = "English",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Ba4RuMn2O10

T2 - A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

AU - Skaggs, Callista M.

AU - Siegfried, Peter E.

AU - Cho, Jun Sang

AU - Xin, Yan

AU - Garlea, V. Ovidiu

AU - Taddei, Keith M.

AU - Bhandari, Hari

AU - Croft, Mark

AU - Ghimire, Nirmal J.

AU - Jang, Joon I.

AU - Tan, Xiaoyan

PY - 2024

Y1 - 2024

N2 - Phase-pure polycrystalline Ba4RuMn2O10 was prepared and determined to adopt the noncentrosymmetric polar crystal structure (space group Cmc21) based on results of second harmonic generation, convergent beam electron diffraction, and Rietveld refinements using powder neutron diffraction data. The crystal structure features zigzag chains of corner-shared trimers, which contain three distorted face-sharing octahedra. The three metal sites in the trimers are occupied by disordered Ru/Mn with three different ratios: Ru1:Mn1 = 0.202(8):0.798(8), Ru2:Mn2 = 0.27(1):0.73(1), and Ru3:Mn3 = 0.40(1):0.60(1), successfully lowering the symmetry and inducing the polar crystal structure from the centrosymmetric parent compounds Ba4T3O10 (T = Mn, Ru; space group Cmca). The valence state of Ru/Mn is confirmed to be +4 according to X-ray absorption near-edge spectroscopy. Ba4RuMn2O10 is a narrow bandgap (∼0.6 eV) semiconductor exhibiting spin-glass behavior with strong magnetic frustration and antiferromagnetic interactions.

AB - Phase-pure polycrystalline Ba4RuMn2O10 was prepared and determined to adopt the noncentrosymmetric polar crystal structure (space group Cmc21) based on results of second harmonic generation, convergent beam electron diffraction, and Rietveld refinements using powder neutron diffraction data. The crystal structure features zigzag chains of corner-shared trimers, which contain three distorted face-sharing octahedra. The three metal sites in the trimers are occupied by disordered Ru/Mn with three different ratios: Ru1:Mn1 = 0.202(8):0.798(8), Ru2:Mn2 = 0.27(1):0.73(1), and Ru3:Mn3 = 0.40(1):0.60(1), successfully lowering the symmetry and inducing the polar crystal structure from the centrosymmetric parent compounds Ba4T3O10 (T = Mn, Ru; space group Cmca). The valence state of Ru/Mn is confirmed to be +4 according to X-ray absorption near-edge spectroscopy. Ba4RuMn2O10 is a narrow bandgap (∼0.6 eV) semiconductor exhibiting spin-glass behavior with strong magnetic frustration and antiferromagnetic interactions.

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U2 - 10.1021/acs.chemmater.4c00586

DO - 10.1021/acs.chemmater.4c00586

M3 - Article

AN - SCOPUS:85196051182

SN - 0897-4756

JO - Chemistry of Materials

JF - Chemistry of Materials

ER -

Ba₄RuMn₂O₁₀: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

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