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Flux Crystal Growth, Structure, and Optical Properties of the New Germanium Oxysulfide La-4(GeS2O2)(3)
| Title: | Flux Crystal Growth, Structure, and Optical Properties of the New Germanium Oxysulfide La-4(GeS2O2)(3) |
| Authors: | Yan, Hong Browse this author | | Kuwabara, Akihide Browse this author | | Smith, Mark D. Browse this author | | Yamaura, Kazunari Browse this author →KAKEN DB | | Tsujimoto, Yoshihiro Browse this author | | Zur Loye, Hans-Conrad Browse this author |
| Issue Date: | 3-Jun-2020 |
| Publisher: | American Chemical Society |
| Journal Title: | Crystal growth & design |
| Volume: | 20 |
| Issue: | 6 |
| Start Page: | 4054 |
| End Page: | 4061 |
| Publisher DOI: | 10.1021/acs.cgd.0c00332 |
| Abstract: | Single crystals of a new germanium oxysulfide La-4(GeS2O2)(3) were grown out of a BaCl2-CaCl2 eutectic flux, and the crystal structure was determined via single-crystal X-ray diffraction. Ivory-white La-4(GeS2O2)(3) crystallizes in the centrosymmetric space group R (3) over bar with lattice constants of a = b = 16.8283(3) angstrom and c = 8.4140(2) angstrom. La-4(GeS2O2)(3) exhibits complex three- dimensional anion order in the framework composed of unusual GeS2O2 tetrahedra and three types of La-centered polyhedra. Moreover, the triangular arrangement of the GeS2O2 tetrahedra around a columnar structure of alternating face-sharing LaO12 and LaS6O6 units resembles that of GeO4 tetrahedra in the apatite germanate La-9.33(GeO4)(6)O-2, which features face-sharing LaO9 columns. The combination of UV-vis absorption measurements and first-principles calculations revealed the existence of an indirect optical band gap (E-g = 3.67 eV) between the valence band maximum composed of S 3p orbitals and the conduction band minimum composed of La 3d, La 4f, S 3p, and Ge 4s orbitals. |
| Rights: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.cgd.0c00332. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/81629 |
| Appears in Collections: | 総合化学院 (Graduate School of Chemical Sciences and Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 辻本 吉廣
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