Correlation of superconductivity with crystal structure in (N H3)y C sxFeSe

Lu Zheng, Xiao Miao, Yusuke Sakai, Hidenori Goto, Eri Uesugi, Ritsuko Eguchi, Saki Nishiyama, Kunihisa Sugimoto, Akihiko Fujiwara, Yoshihiro Kubozono

Research output: Contribution to journalArticle

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Abstract

The superconducting transition temperature Tc of ammoniated metal-doped FeSe (NH3)yMxFeSe (M: metal atom) has been scaled with the FeSe plane spacing, and it has been suggested that the FeSe plane spacing depends on the location of metal atoms in (NH3)yMxFeSe crystals. Although the crystal structure of (NH3)yLixFeSe exhibiting a high Tc (∼44 K) was determined from neutron diffraction, the structure of (NH3)yMxFeSe exhibiting a low Tc (∼32 K) has not been determined thus far. Here, we determined the crystal structure of (NH3)yCs0.4FeSe(Tc=33K) through the Rietveld refinement of the x-ray diffraction (XRD) pattern measured with synchrotron radiation at 30 K. The XRD pattern was analyzed based on two different models, on-center and off-center, under a space group of I4/mmm. In the on-center structure, the Cs occupies the 2a site and the N of NH3 may occupy either the 4c or 2b site, or both. In the off-center structure, the Cs may occupy either the 4c or 2b site, or both, while the N occupies the 2a site. Only an on-center structure model in which the Cs occupies the 2a and the N of NH3 occupies the 4c site provided reasonable results in the Rietveld analysis. Consequently, we concluded that (NH3)yCs0.4FeSe can be assigned to the on-center structure, which produces a smaller FeSe plane spacing leading to the lower Tc.

Original languageEnglish
Article number104508
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume93
Issue number10
DOIs
Publication statusPublished - Mar 8 2016

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Superconductivity
superconductivity
Crystal structure
Metals
Diffraction patterns
crystal structure
Rietveld analysis
X rays
Atoms
Rietveld refinement
spacing
Neutron diffraction
Model structures
Synchrotron radiation
Superconducting transition temperature
x ray diffraction
diffraction patterns
metals
Crystals
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Correlation of superconductivity with crystal structure in (N H3)y C sxFeSe. / Zheng, Lu; Miao, Xiao; Sakai, Yusuke; Goto, Hidenori; Uesugi, Eri; Eguchi, Ritsuko; Nishiyama, Saki; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kubozono, Yoshihiro.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 93, No. 10, 104508, 08.03.2016.

Research output: Contribution to journalArticle

Zheng, Lu ; Miao, Xiao ; Sakai, Yusuke ; Goto, Hidenori ; Uesugi, Eri ; Eguchi, Ritsuko ; Nishiyama, Saki ; Sugimoto, Kunihisa ; Fujiwara, Akihiko ; Kubozono, Yoshihiro. / Correlation of superconductivity with crystal structure in (N H3)y C sxFeSe. In: Physical Review B - Condensed Matter and Materials Physics. 2016 ; Vol. 93, No. 10.
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AB - The superconducting transition temperature Tc of ammoniated metal-doped FeSe (NH3)yMxFeSe (M: metal atom) has been scaled with the FeSe plane spacing, and it has been suggested that the FeSe plane spacing depends on the location of metal atoms in (NH3)yMxFeSe crystals. Although the crystal structure of (NH3)yLixFeSe exhibiting a high Tc (∼44 K) was determined from neutron diffraction, the structure of (NH3)yMxFeSe exhibiting a low Tc (∼32 K) has not been determined thus far. Here, we determined the crystal structure of (NH3)yCs0.4FeSe(Tc=33K) through the Rietveld refinement of the x-ray diffraction (XRD) pattern measured with synchrotron radiation at 30 K. The XRD pattern was analyzed based on two different models, on-center and off-center, under a space group of I4/mmm. In the on-center structure, the Cs occupies the 2a site and the N of NH3 may occupy either the 4c or 2b site, or both. In the off-center structure, the Cs may occupy either the 4c or 2b site, or both, while the N occupies the 2a site. Only an on-center structure model in which the Cs occupies the 2a and the N of NH3 occupies the 4c site provided reasonable results in the Rietveld analysis. Consequently, we concluded that (NH3)yCs0.4FeSe can be assigned to the on-center structure, which produces a smaller FeSe plane spacing leading to the lower Tc.

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