Crystal structure and phase transition in tert-butylammonium tetrafluoroborate studied by single crystal X-ray diffraction

Hiroyuki Ishida, Takeshi Nakai, Naoki Kumagae, Yoshihiro Kubozono, Setsuo Kashino

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Crystal structures of (CH3)3CNH3BF4 were analyzed at 296, 270, 240, 180, and 40 K by single crystal X-ray diffraction in order to investigate the mechanism of the phase transition occurring at 219 K. All the structures analyzed are monoclinic, belonging to the same space group of P21/c (#14) with Z = 8. The asymmetric unit of the crystals is composed of two (CH3)3CNH3 + ions and two BF4 - ions. One of the two anions in the asymmetric unit is disordered in four orientations in the temperatures of 180-296 K, and in two orientations at 40 K. For the other anion and one of the two cations, disordering in two orientations was also detected at 40 K. A continuous change in the orientations of the two anions was observed from room temperature to 40 K. The phase transition is mainly concerned with the change in the number of disordered orientations of one of the two anions, as well as the change in the orientations of the two anions.

Original languageEnglish
Pages (from-to)273-279
Number of pages7
JournalJournal of Molecular Structure
Volume606
Issue number1-3
DOIs
Publication statusPublished - Mar 27 2002

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Phase Transition
X-Ray Diffraction
Anions
Crystal structure
Phase transitions
Single crystals
X ray diffraction
crystal structure
anions
single crystals
diffraction
x rays
Ions
Temperature
Cations
ions
Crystals
cations
room temperature
crystals

Keywords

  • (CH)CNHBF
  • Disorder
  • Phase transition
  • X-ray crystallography

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Crystal structure and phase transition in tert-butylammonium tetrafluoroborate studied by single crystal X-ray diffraction. / Ishida, Hiroyuki; Nakai, Takeshi; Kumagae, Naoki; Kubozono, Yoshihiro; Kashino, Setsuo.

In: Journal of Molecular Structure, Vol. 606, No. 1-3, 27.03.2002, p. 273-279.

Research output: Contribution to journalArticle

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AU - Ishida, Hiroyuki

AU - Nakai, Takeshi

AU - Kumagae, Naoki

AU - Kubozono, Yoshihiro

AU - Kashino, Setsuo

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N2 - Crystal structures of (CH3)3CNH3BF4 were analyzed at 296, 270, 240, 180, and 40 K by single crystal X-ray diffraction in order to investigate the mechanism of the phase transition occurring at 219 K. All the structures analyzed are monoclinic, belonging to the same space group of P21/c (#14) with Z = 8. The asymmetric unit of the crystals is composed of two (CH3)3CNH3 + ions and two BF4 - ions. One of the two anions in the asymmetric unit is disordered in four orientations in the temperatures of 180-296 K, and in two orientations at 40 K. For the other anion and one of the two cations, disordering in two orientations was also detected at 40 K. A continuous change in the orientations of the two anions was observed from room temperature to 40 K. The phase transition is mainly concerned with the change in the number of disordered orientations of one of the two anions, as well as the change in the orientations of the two anions.

AB - Crystal structures of (CH3)3CNH3BF4 were analyzed at 296, 270, 240, 180, and 40 K by single crystal X-ray diffraction in order to investigate the mechanism of the phase transition occurring at 219 K. All the structures analyzed are monoclinic, belonging to the same space group of P21/c (#14) with Z = 8. The asymmetric unit of the crystals is composed of two (CH3)3CNH3 + ions and two BF4 - ions. One of the two anions in the asymmetric unit is disordered in four orientations in the temperatures of 180-296 K, and in two orientations at 40 K. For the other anion and one of the two cations, disordering in two orientations was also detected at 40 K. A continuous change in the orientations of the two anions was observed from room temperature to 40 K. The phase transition is mainly concerned with the change in the number of disordered orientations of one of the two anions, as well as the change in the orientations of the two anions.

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