Structural study of amorphous Te2X (X = Br, I): X-ray diffraction, neutron diffraction and reverse Monte Carlo simulations

N. Zotov, H. Schlenz, J. Beck, B. Knopp, W. Schäfer, A. Kirfel, P. Jóvári

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Reverse Monte Carlo simulations of the Te2Br 0.75I0.25 chalcohalide glass structure using high-energy X-ray and thermal neutron diffraction data show that the glass structure consists of finite -Te-Te-Te- and -Te-Br-Te- chain fragments interconnected by 3-coordinated I atoms. The average Te-Te nearest-neighbor coordination is equal to 2.2 ± 1.4, the Te-Te next nearest-neighbor coordination is equal 7.3 ± 2.6 and the Br-Br coordination is equal to 5.6 ± 0.6. Detailed analysis of the coordination numbers, bond-angle distributions, ring statistics and Warren-Cowley parameters of the different models demonstrates that the short-range order of the glass differs from that of crystalline Te2X (X = Br, I). The presence of long Te-Te bonds (>3.0 Å) typical for liquid Te and crystalline tellurium-rich polytellurides is also established.

Original languageEnglish
Pages (from-to)3095-3104
Number of pages10
JournalJournal of Non-Crystalline Solids
Volume351
Issue number37-39
DOIs
Publication statusPublished - Oct 1 2005

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Neutron diffraction
neutron diffraction
X ray diffraction
Glass
glass
diffraction
Tellurium
Crystalline materials
x rays
simulation
tellurium
thermal neutrons
coordination number
fragments
Statistics
statistics
neutrons
X rays
Atoms
rings

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Structural study of amorphous Te2X (X = Br, I) : X-ray diffraction, neutron diffraction and reverse Monte Carlo simulations. / Zotov, N.; Schlenz, H.; Beck, J.; Knopp, B.; Schäfer, W.; Kirfel, A.; Jóvári, P.

In: Journal of Non-Crystalline Solids, Vol. 351, No. 37-39, 01.10.2005, p. 3095-3104.

Research output: Contribution to journalArticle

Zotov, N. ; Schlenz, H. ; Beck, J. ; Knopp, B. ; Schäfer, W. ; Kirfel, A. ; Jóvári, P. / Structural study of amorphous Te2X (X = Br, I) : X-ray diffraction, neutron diffraction and reverse Monte Carlo simulations. In: Journal of Non-Crystalline Solids. 2005 ; Vol. 351, No. 37-39. pp. 3095-3104.
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AU - Zotov, N.

AU - Schlenz, H.

AU - Beck, J.

AU - Knopp, B.

AU - Schäfer, W.

AU - Kirfel, A.

AU - Jóvári, P.

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AB - Reverse Monte Carlo simulations of the Te2Br 0.75I0.25 chalcohalide glass structure using high-energy X-ray and thermal neutron diffraction data show that the glass structure consists of finite -Te-Te-Te- and -Te-Br-Te- chain fragments interconnected by 3-coordinated I atoms. The average Te-Te nearest-neighbor coordination is equal to 2.2 ± 1.4, the Te-Te next nearest-neighbor coordination is equal 7.3 ± 2.6 and the Br-Br coordination is equal to 5.6 ± 0.6. Detailed analysis of the coordination numbers, bond-angle distributions, ring statistics and Warren-Cowley parameters of the different models demonstrates that the short-range order of the glass differs from that of crystalline Te2X (X = Br, I). The presence of long Te-Te bonds (>3.0 Å) typical for liquid Te and crystalline tellurium-rich polytellurides is also established.

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