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Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)₃].

ABSTRACT: We present the synthesis and characterization of the first non-classical Cl(i) polyinterhalide [NMe₄][F(ClF)₃] as well as the homologous polychloride [NPr₃Me][Cl₇]. Both salts were obtained from the reaction of the corresponding ammonium chlorides with ClF or Cl₂, respectively. Quantum-chemical investigations predict an unexpected planar structure for the [F(ClF)₃]^- anion.

SUBMITTER: Prohm P

PROVIDER: S-EPMC8117328 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)3].

Pröhm Patrick P Schwarze Nico N Müller Carsten C Steinhauer Simon S Beckers Helmut H Rupf Susanne M SM Riedel Sebastian S

Chemical communications (Cambridge, England) 20210419 39

We present the synthesis and characterization of the first non-classical Cl(i) polyinterhalide [NMe4][F(ClF)3] as well as the homologous polychloride [NPr3Me][Cl7]. Both salts were obtained from the reaction of the corresponding ammonium chlorides with ClF or Cl2, respectively. Quantum-chemical investigations predict an unexpected planar structure for the [F(ClF)3]- anion. ...[more]

PMID: 33870378

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Project description:Layered orthorhombic single crystals of EuYCuTe3 are synthesized using the ampoule method from the elemental precursors taken in the ratio of 1 Eu:1 Y:1 Cu:3 Te by heating up to 1120 K with an excess of CsI as flux. The orthorhombic structure of EuYCuTe3 is established, and structural parameters are obtained using X-ray diffraction. At ambient conditions, the sample crystallizes in the space group Pnma with the unit cell parameters a = 11.2730(7) Å, b = 4.3214(3) Å, c = 14.3271(9) Å. The structure is composed of vertex-connected [CuTe4]7- tetrahedra, which form chains along the [010] direction, and of edge-connected [YTe6]9- octahedra, which form layers parallel to the (010) plane. The Eu2+ cations are found in a capped trigonal prismatic coordination of Te2- anions. The structural phase transition from the α to the β phase is discovered upon heating the sample to 323 K, which comes accompanied with a decrease of [CuTe4]7- tetrahedral distortion. The symmetry of the high-temperature phase is established as ordered in the space group Cmcm (a = 4.3231(3) Å, b = 14.3328(9) Å, c = 11.2843(7) Å). The nature and microscopic mechanism of the phase transition is discussed. By cooling it down below 3 K, the soft ferromagnetic properties of EuYCuTe3 are discovered. The correlation of the ferromagnetic transition temperature in the series of chalcogenides EuYCuCh3 (Ch = S, Se, Te) with the ionic radius of the chalcogenide anion is established. The structural dynamical elastic properties of α- and β-EuYCuTe3 were calculated within the ab initio approach. The vibrational mode frequencies and decomposition on irreducible representations, as well as the degree of ion involvement in each mode, were determined. The calculations reveal an imaginary mode in the Y-point of the Brillouin zone in the high symmetry β-EuYCuTe3 phase. This finding explains the nature of structural reconstruction in EuYCuTe3 crystal as a second-order phase transition induced by soft mode condensation at the edge of the Brillouin zone. The exfoliation of a single layer is simulated theoretically. The exfoliation energy is estimated, and the dynamical properties of EuYCuTe3 single layers are studied.

Dataset Information

Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)₃].

Publications

Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)<sub>3</sub>].

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