Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14

Minfeng Lü; Jianhua Jiang; Bei Zhu; Yuwei Zhao; Tianyu Zhu; Haoming Yang; Yong Jin; Houria Kabbour; Kwang-Yong Choi; William T A Harrison

doi:10.1039/c9dt04176a

Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14

Minfeng Lü^* (Corresponding Author), Jianhua Jiang, Bei Zhu, Yuwei Zhao, Tianyu Zhu, Haoming Yang, Yong Jin, Houria Kabbour, Kwang-Yong Choi, William T A Harrison

^*Corresponding author for this work

Chemistry

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Abstract

A new oxofluoride Co15F2(TeO3)14 has been prepared by optimized hydrothermal synthesis involving a complex mineralization process. The crystal structure consists of a three-dimensional network of CoO5(O,F) octahedra, distorted CoO5 square pyramids, TeO3 trigonal pyramids and grossly distorted TeO3+3 octahedra, which are linked by sharing corners and edges. The Te(iv) lone pairs are accommodated within novel pyritohedron-shaped [(TeO3)14]28- units. This special framework provides a much larger free space that allows Te atoms to vibrate with a large amplitude, which leads to extremely low lattice thermal conductivity. Magnetic susceptibility data for Co15F2(TeO3)14 show antiferromagnetic ordering below 9.6 K with a substantial orbital component to the effective magnetic moment. An S = 3/2 honeycomb-like spin network was carefully analyzed by experimental techniques and first principles calculations.

Original language	English
Pages (from-to)	2234-2243
Number of pages	10
Journal	Dalton Transactions
Volume	49
Issue number	7
Early online date	31 Jan 2020
DOIs	https://doi.org/10.1039/c9dt04176a
Publication status	Published - 21 Feb 2020

Bibliographical note

Acknowledgements
M. L., J. J., B.Z., Y. Z., T. Z., H. Y., and Y. J. acknowledge support from the National Natural Science Foundation of China (Award No. 21671185). The regional computational cluster supported by Lille University, CPER Nord-Pas-de-Calais/
CRDER, France Grille CNRS and FEDER is thanked for providing computational resources.

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Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14. / Lü, Minfeng (Corresponding Author); Jiang, Jianhua; Zhu, Bei et al.
In: Dalton Transactions, Vol. 49, No. 7, 21.02.2020, p. 2234-2243.

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title = "Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14",

abstract = "A new oxofluoride Co15F2(TeO3)14 has been prepared by optimized hydrothermal synthesis involving a complex mineralization process. The crystal structure consists of a three-dimensional network of CoO5(O,F) octahedra, distorted CoO5 square pyramids, TeO3 trigonal pyramids and grossly distorted TeO3+3 octahedra, which are linked by sharing corners and edges. The Te(iv) lone pairs are accommodated within novel pyritohedron-shaped [(TeO3)14]28- units. This special framework provides a much larger free space that allows Te atoms to vibrate with a large amplitude, which leads to extremely low lattice thermal conductivity. Magnetic susceptibility data for Co15F2(TeO3)14 show antiferromagnetic ordering below 9.6 K with a substantial orbital component to the effective magnetic moment. An S = 3/2 honeycomb-like spin network was carefully analyzed by experimental techniques and first principles calculations.",

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note = "Acknowledgements M. L., J. J., B.Z., Y. Z., T. Z., H. Y., and Y. J. acknowledge support from the National Natural Science Foundation of China (Award No. 21671185). The regional computational cluster supported by Lille University, CPER Nord-Pas-de-Calais/ CRDER, France Grille CNRS and FEDER is thanked for providing computational resources.",

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N2 - A new oxofluoride Co15F2(TeO3)14 has been prepared by optimized hydrothermal synthesis involving a complex mineralization process. The crystal structure consists of a three-dimensional network of CoO5(O,F) octahedra, distorted CoO5 square pyramids, TeO3 trigonal pyramids and grossly distorted TeO3+3 octahedra, which are linked by sharing corners and edges. The Te(iv) lone pairs are accommodated within novel pyritohedron-shaped [(TeO3)14]28- units. This special framework provides a much larger free space that allows Te atoms to vibrate with a large amplitude, which leads to extremely low lattice thermal conductivity. Magnetic susceptibility data for Co15F2(TeO3)14 show antiferromagnetic ordering below 9.6 K with a substantial orbital component to the effective magnetic moment. An S = 3/2 honeycomb-like spin network was carefully analyzed by experimental techniques and first principles calculations.

AB - A new oxofluoride Co15F2(TeO3)14 has been prepared by optimized hydrothermal synthesis involving a complex mineralization process. The crystal structure consists of a three-dimensional network of CoO5(O,F) octahedra, distorted CoO5 square pyramids, TeO3 trigonal pyramids and grossly distorted TeO3+3 octahedra, which are linked by sharing corners and edges. The Te(iv) lone pairs are accommodated within novel pyritohedron-shaped [(TeO3)14]28- units. This special framework provides a much larger free space that allows Te atoms to vibrate with a large amplitude, which leads to extremely low lattice thermal conductivity. Magnetic susceptibility data for Co15F2(TeO3)14 show antiferromagnetic ordering below 9.6 K with a substantial orbital component to the effective magnetic moment. An S = 3/2 honeycomb-like spin network was carefully analyzed by experimental techniques and first principles calculations.

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Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14

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Lone-pair self-containment in pyritohedron-shaped closed cavities: optimized hydrothermal synthesis, structure, magnetism and lattice thermal conductivity of Co15F2(TeO3)14

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