Local- and Intermediate-Range Atomic Structures of (Ga
 2
 S
 3
 )
 0.25
 (GeS
 2
 )
 0.75
 Glass: Complementary Use of X-Rays and Neutrons

Shinya Hosokawa; Yohei Onodera; László Pusztai; Jens Rüdiger Stellhorn; Hiroo Tajiri; Kazutaka Ikeda; Toshiya Otomo

doi:10.7566/jpscp.45.011046

データセット Local- and Intermediate-Range Atomic Structures of (Ga ₂ S ₃ ) _0.25 (GeS ₂ ) _0.75 Glass: Complementary Use of X-Rays and Neutrons

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Shinya Hosokawa, Yohei Onodera, László Pusztai, Jens Rüdiger Stellhorn, Hiroo Tajiri, Kazutaka Ikeda, Toshiya Otomo. Local- and Intermediate-Range Atomic Structures of (Ga ₂ S ₃ ) _0.25 (GeS ₂ ) _0.75 Glass: Complementary Use of X-Rays and Neutrons. https://doi.org/10.7566/jpscp.45.011046

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(abstract)

Local- and intermediate-range atomic arrangements in a (Ga2S3)0.25(GeS2)0.75 glass, having a high infrared transparent coefficient, were investigated by a combination of anomalous X-ray scattering (AXS), X-ray and neutron diffraction (XRD and ND), and reverse Monte Carlo (RMC) modeling, which are compared with our previous results of a similar (Ga2Se3)0.25(GeSe2)0.75 glass (JPS Conf. Proc. 33, 011069 (2021)). By adding the ND structure factor and pair distribution function to AXS and XRD results, reasonable partial structure factors and partial pair distribution functions were obtained, even applying no constraints of shortest interatomic distances during the RMC calculation procedure. Total coordination numbers around Ga, Ge, and S atoms are 3.55, 3.88, and 2.77, respectively, which contradict the 8 − N rule except around Ge. The numbers of Ga-Ga, Ga-Ge, Ge-Ga, Ge-Ge, and S-S wrong bondswere found to be 0.34, 0.54, 0.36, 0.63, and 1.21, respectively. Small but clear differences are found by comparing with the results of selenide glass. In the three-dimensional atomic configuration, the structure looks inhomogeneous in both density and concentration as in the selenide glass.

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