Synthesis and characterization of the crystal structure and magnetic properties of the new fluorophosphate LiNaCo[PO 4]F

Hamdi Yahia, Masahiro Shikano, Shinji Koike, Kuniaki Tatsumi, Hironori Kobayashi, Hitoshi Kawaji, Maxim Avdeev, Wojciech Miiller, Chris D. Ling, Jia Liu, Myung Hwan Whangbo

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The new compound LiNaCo[PO 4]F was synthesized by a solid state reaction route, and its crystal structure was determined by single-crystal X-ray diffraction measurements. The magnetic properties of LiNaCo[PO 4]F were characterized by magnetic susceptibility, specific heat, and neutron powder diffraction measurements and also by density functional calculations. LiNaCo[PO 4]F crystallizes with orthorhombic symmetry, space group Pnma, with a = 10.9334(6), b = 6.2934(11), c = 11.3556(10) Å, and Z = 8. The structure consists of edge-sharing CoO 4F 2 octahedra forming CoFO 3 chains running along the b axis. These chains are interlinked by PO 4 tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The magnetic susceptibility follows the Curie-Weiss behavior above 60 K with θ = -21 K. The specific heat and magnetization measurements show that LiNaCo[PO 4]F undergoes a three-dimensional magnetic ordering at T mag = 10.2(5) K. The neutron powder diffraction measurements at 3 K show that the spins in each CoFO 3 chain along the b-direction are ferromagnetically coupled, while these FM chains are antiferromagnetically coupled along the a-direction but have a noncollinear arrangement along the c-direction. The noncollinear spin arrangement implies the presence of spin conflict along the c-direction. The observed magnetic structures are well explained by the spin exchange constants determined from density functional calculations.

Original languageEnglish
Pages (from-to)8729-8738
Number of pages10
JournalInorganic Chemistry
Volume51
Issue number16
DOIs
Publication statusPublished - 20 Aug 2012
Externally publishedYes

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fluorophosphate
Magnetic properties
Crystal structure
Neutron Diffraction
magnetic properties
Powder Diffraction
crystal structure
Neutron powder diffraction
synthesis
Magnetic susceptibility
Specific heat
Density functional theory
Magnetization
Hot Temperature
diffraction
specific heat
magnetic permeability
neutrons
Magnetic structure
spin exchange

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Synthesis and characterization of the crystal structure and magnetic properties of the new fluorophosphate LiNaCo[PO 4]F. / Yahia, Hamdi; Shikano, Masahiro; Koike, Shinji; Tatsumi, Kuniaki; Kobayashi, Hironori; Kawaji, Hitoshi; Avdeev, Maxim; Miiller, Wojciech; Ling, Chris D.; Liu, Jia; Whangbo, Myung Hwan.

In: Inorganic Chemistry, Vol. 51, No. 16, 20.08.2012, p. 8729-8738.

Research output: Contribution to journalArticle

Yahia, H, Shikano, M, Koike, S, Tatsumi, K, Kobayashi, H, Kawaji, H, Avdeev, M, Miiller, W, Ling, CD, Liu, J & Whangbo, MH 2012, 'Synthesis and characterization of the crystal structure and magnetic properties of the new fluorophosphate LiNaCo[PO 4]F', Inorganic Chemistry, vol. 51, no. 16, pp. 8729-8738. https://doi.org/10.1021/ic300374w
Yahia, Hamdi ; Shikano, Masahiro ; Koike, Shinji ; Tatsumi, Kuniaki ; Kobayashi, Hironori ; Kawaji, Hitoshi ; Avdeev, Maxim ; Miiller, Wojciech ; Ling, Chris D. ; Liu, Jia ; Whangbo, Myung Hwan. / Synthesis and characterization of the crystal structure and magnetic properties of the new fluorophosphate LiNaCo[PO 4]F. In: Inorganic Chemistry. 2012 ; Vol. 51, No. 16. pp. 8729-8738.
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AU - Koike, Shinji

AU - Tatsumi, Kuniaki

AU - Kobayashi, Hironori

AU - Kawaji, Hitoshi

AU - Avdeev, Maxim

AU - Miiller, Wojciech

AU - Ling, Chris D.

AU - Liu, Jia

AU - Whangbo, Myung Hwan

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N2 - The new compound LiNaCo[PO 4]F was synthesized by a solid state reaction route, and its crystal structure was determined by single-crystal X-ray diffraction measurements. The magnetic properties of LiNaCo[PO 4]F were characterized by magnetic susceptibility, specific heat, and neutron powder diffraction measurements and also by density functional calculations. LiNaCo[PO 4]F crystallizes with orthorhombic symmetry, space group Pnma, with a = 10.9334(6), b = 6.2934(11), c = 11.3556(10) Å, and Z = 8. The structure consists of edge-sharing CoO 4F 2 octahedra forming CoFO 3 chains running along the b axis. These chains are interlinked by PO 4 tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The magnetic susceptibility follows the Curie-Weiss behavior above 60 K with θ = -21 K. The specific heat and magnetization measurements show that LiNaCo[PO 4]F undergoes a three-dimensional magnetic ordering at T mag = 10.2(5) K. The neutron powder diffraction measurements at 3 K show that the spins in each CoFO 3 chain along the b-direction are ferromagnetically coupled, while these FM chains are antiferromagnetically coupled along the a-direction but have a noncollinear arrangement along the c-direction. The noncollinear spin arrangement implies the presence of spin conflict along the c-direction. The observed magnetic structures are well explained by the spin exchange constants determined from density functional calculations.

AB - The new compound LiNaCo[PO 4]F was synthesized by a solid state reaction route, and its crystal structure was determined by single-crystal X-ray diffraction measurements. The magnetic properties of LiNaCo[PO 4]F were characterized by magnetic susceptibility, specific heat, and neutron powder diffraction measurements and also by density functional calculations. LiNaCo[PO 4]F crystallizes with orthorhombic symmetry, space group Pnma, with a = 10.9334(6), b = 6.2934(11), c = 11.3556(10) Å, and Z = 8. The structure consists of edge-sharing CoO 4F 2 octahedra forming CoFO 3 chains running along the b axis. These chains are interlinked by PO 4 tetrahedra forming a three-dimensional framework with the tunnels and the cavities filled by the well-ordered sodium and lithium atoms, respectively. The magnetic susceptibility follows the Curie-Weiss behavior above 60 K with θ = -21 K. The specific heat and magnetization measurements show that LiNaCo[PO 4]F undergoes a three-dimensional magnetic ordering at T mag = 10.2(5) K. The neutron powder diffraction measurements at 3 K show that the spins in each CoFO 3 chain along the b-direction are ferromagnetically coupled, while these FM chains are antiferromagnetically coupled along the a-direction but have a noncollinear arrangement along the c-direction. The noncollinear spin arrangement implies the presence of spin conflict along the c-direction. The observed magnetic structures are well explained by the spin exchange constants determined from density functional calculations.

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