# Fileset

[1922643_1_data_set_25276413_svzc09.docx](https://mdr.nims.go.jp/filesets/ae63d5de-9c59-49d1-a511-597c63e79d48/download)

## Creator

[Kosuke Shimano](https://orcid.org/0009-0002-6029-8075), [Shunya Sakane](https://orcid.org/0000-0002-2580-6946), [Takehiro Ota](https://orcid.org/0009-0006-1550-1395), [Kenichiro Takakura](https://orcid.org/0000-0002-0134-0731), [Motoharu Imai](https://orcid.org/0000-0002-5848-113X), [Haruhiko Udono](https://orcid.org/0000-0001-5521-8574)

## Rights

[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Unveiling the effects of Sb or Bi doping on lattice strain and Raman spectra in Mg2Si single crystals](https://mdr.nims.go.jp/datasets/859df623-7f8a-45f7-9ef3-904496231fc7)

## Fulltext

Title of Paper Goes Here:Supplementary MaterialUnveiling the Effects of Sb or Bi doping on Lattice Strain and Raman spectra in Mg2Si Single CrystalsKosuke Shimano1, Shunya Sakane1, Takehiro Ota2, Kenichiro Takakura2, Motoharu Imai3, and Haruhiko Udono1*1 Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi, Ibaraki 316-8511, Japan2 National Institute of Technology (KOSEN), Kumamoto College, Koshi, Kumamoto 861-8081, Japan3 National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki305-0047, Japan*E-mail: udono@vc.ibaraki.ac.jpFig. S1. XRD patterns for undoped, Sb-doped (2%) and Bi-doped (2%) Mg2Si, showing the full range of diffraction peaks.Table S1. Rietveld Refinement Results for Sb-doped (2%) Sample Parameter Value Remark Rwp 14.3% Weighted profile R-factor Rp 10.7% Profile R-factor Rexp 7.5% Expected R-factor χ² 3.64 Goodness of fit S 1.91 Rwp / Rexp a 6.3586Å Lattice constantFig. S2. Definition of parameters in the supercell of Mg₂Si. “a” denotes the overall lattice length, “d” denotes the bond length between neighbors, and “” denotes the bond length between the impurity and its nearest neighbors. Red spheres represent Si atoms, gray spheres represent Mg atoms, and blue spheres represent impurity atoms. The crystal structure visualization was generated using VESTA.*Fig. S3. Histogram of bond lengths “d.” Black represents undoped, blue represents Sb-doped, and green represents Bi-doped. (a)-(c) 2×2×2 supercell, (d)-(f) 3×3×3 supercell.* K. Momma and F. Izumi, "VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data," J. Appl. Crystallogr., 44, 1272 (2011).8image1.pngimage2.pngimage3.png